4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline

C108H95BrCl3N27O5S — CID 161103949

IUPAC4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline
SMILESBrc1ccccc1-c1cn[nH]n1.C1=C(c2cccc(NCCCc3ccccc3)c2)CN=N1.Cc1ccc(-c2cn[nH]n2)c(C)c1.Clc1ccc(-c2cn[nH]n2)c(Cl)c1.Clc1ccc(Sc2ccccc2-c2cn[nH]n2)cc1.c1cc2c(c(-c3cn[nH]n3)c1)OCO2.c1cc2c(cc1-c1cn[nH]n1)OCO2.c1ccc(CCCc2cccc(-c3cn[nH]n3)c2)cc1.c1ccc(COc2ccccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C18H19N3.C17H17N3.C15H13N3O.C14H10ClN3S.C10H11N3.2C9H7N3O2.C8H6BrN3.C8H5Cl2N3/c1-2-6-15(7-3-1)8-5-11-19-18-10-4-9-16(12-18)17-13-20-21-14-17;1-2-6-14(7-3-1)8-4-9-15-10-5-11-16(12-15)17-13-18-20-19-17;1-2-6-12(7-3-1)11-19-15-9-5-4-8-13(15)14-10-16-18-17-14;15-10-5-7-11(8-6-10)19-14-4-2-1-3-12(14)13-9-16-18-17-13;1-7-3-4-9(8(2)5-7)10-6-11-13-12-10;1-2-8-9(14-5-13-8)3-6(1)7-4-10-12-11-7;1-2-6(7-4-10-12-11-7)9-8(3-1)13-5-14-9;9-7-4-2-1-3-6(7)8-5-10-12-11-8;9-5-1-2-6(7(10)3-5)8-4-11-13-12-8/h1-4,6-7,9-10,12-13,19H,5,8,11,14H2;1-3,5-7,10-13H,4,8-9H2,(H,18,19,20);1-10H,11H2,(H,16,17,18);1-9H,(H,16,17,18);3-6H,1-2H3,(H,11,12,13);2*1-4H,5H2,(H,10,11,12);1-5H,(H,10,11,12);1-4H,(H,11,12,13)
InChIKeyUIUNPRVAPZFXGI-UHFFFAOYSA-N
MW2069.46 g/mol
LogP25.01
Rot. Bonds23

About 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline

4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline (PubChem CID 161103949) has the molecular formula C108H95BrCl3N27O5S and a molecular weight of 2069.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline
PubChem CID161103949
Molecular FormulaC108H95BrCl3N27O5S
Molecular Weight2069.46 g/mol
Exact Mass2065.60
IUPAC Name4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline
SMILESBrc1ccccc1-c1cn[nH]n1.C1=C(c2cccc(NCCCc3ccccc3)c2)CN=N1.Cc1ccc(-c2cn[nH]n2)c(C)c1.Clc1ccc(-c2cn[nH]n2)c(Cl)c1.Clc1ccc(Sc2ccccc2-c2cn[nH]n2)cc1.c1cc2c(c(-c3cn[nH]n3)c1)OCO2.c1cc2c(cc1-c1cn[nH]n1)OCO2.c1ccc(CCCc2cccc(-c3cn[nH]n3)c2)cc1.c1ccc(COc2ccccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C18H19N3.C17H17N3.C15H13N3O.C14H10ClN3S.C10H11N3.2C9H7N3O2.C8H6BrN3.C8H5Cl2N3/c1-2-6-15(7-3-1)8-5-11-19-18-10-4-9-16(12-18)17-13-20-21-14-17;1-2-6-14(7-3-1)8-4-9-15-10-5-11-16(12-15)17-13-18-20-19-17;1-2-6-12(7-3-1)11-19-15-9-5-4-8-13(15)14-10-16-18-17-14;15-10-5-7-11(8-6-10)19-14-4-2-1-3-12(14)13-9-16-18-17-13;1-7-3-4-9(8(2)5-7)10-6-11-13-12-10;1-2-8-9(14-5-13-8)3-6(1)7-4-10-12-11-7;1-2-6(7-4-10-12-11-7)9-8(3-1)13-5-14-9;9-7-4-2-1-3-6(7)8-5-10-12-11-8;9-5-1-2-6(7(10)3-5)8-4-11-13-12-8/h1-4,6-7,9-10,12-13,19H,5,8,11,14H2;1-3,5-7,10-13H,4,8-9H2,(H,18,19,20);1-10H,11H2,(H,16,17,18);1-9H,(H,16,17,18);3-6H,1-2H3,(H,11,12,13);2*1-4H,5H2,(H,10,11,12);1-5H,(H,10,11,12);1-4H,(H,11,12,13)
InChIKeyUIUNPRVAPZFXGI-UHFFFAOYSA-N
XLogP25.01
TPSA415.46 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.46
LogP ≤ 525.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline (CID 161103949) is 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline is Brc1ccccc1-c1cn[nH]n1.C1=C(c2cccc(NCCCc3ccccc3)c2)CN=N1.Cc1ccc(-c2cn[nH]n2)c(C)c1.Clc1ccc(-c2cn[nH]n2)c(Cl)c1.Clc1ccc(Sc2ccccc2-c2cn[nH]n2)cc1.c1cc2c(c(-c3cn[nH]n3)c1)OCO2.c1cc2c(cc1-c1cn[nH]n1)OCO2.c1ccc(CCCc2cccc(-c3cn[nH]n3)c2)cc1.c1ccc(COc2ccccc2-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline?
The InChIKey is UIUNPRVAPZFXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.C17H17N3.C15H13N3O.C14H10ClN3S.C10H11N3.2C9H7N3O2.C8H6BrN3.C8H5Cl2N3/c1-2-6-15(7-3-1)8-5-11-19-18-10-4-9-16(12-18)17-13-20-21-14-17;1-2-6-14(7-3-1)8-4-9-15-10-5-11-16(12-15)17-13-18-20-19-17;1-2-6-12(7-3-1)11-19-15-9-5-4-8-13(15)14-10-16-18-17-14;15-10-5-7-11(8-6-10)19-14-4-2-1-3-12(14)13-9-16-18-17-13;1-7-3-4-9(8(2)5-7)10-6-11-13-12-10;1-2-8-9(14-5-13-8)3-6(1)7-4-10-12-11-7;1-2-6(7-4-10-12-11-7)9-8(3-1)13-5-14-9;9-7-4-2-1-3-6(7)8-5-10-12-11-8;9-5-1-2-6(7(10)3-5)8-4-11-13-12-8/h1-4,6-7,9-10,12-13,19H,5,8,11,14H2;1-3,5-7,10-13H,4,8-9H2,(H,18,19,20);1-10H,11H2,(H,16,17,18);1-9H,(H,16,17,18);3-6H,1-2H3,(H,11,12,13);2*1-4H,5H2,(H,10,11,12);1-5H,(H,10,11,12);1-4H,(H,11,12,13).
What are the key properties of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline?
4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline has a molecular weight of 2069.46 g/mol, XLogP of 25.01, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-[2-(4-chlorophenyl)sulfanylphenyl]-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-[3-(3-phenylpropyl)phenyl]-2H-triazole;N-(3-phenylpropyl)-3-(3H-pyrazol-4-yl)aniline is sourced from PubChem (CID 161103949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).