2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline

C16H13Cl3N4O — CID 82568924

IUPAC2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C16H13Cl3N4O/c1-24-13-7-12(20)11(18)6-9(13)16-21-14(22-23-16)5-8-3-2-4-10(17)15(8)19/h2-4,6-7H,5,20H2,1H3,(H,21,22,23)
InChIKeyZFAJKCCVUGUWID-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.61
Rot. Bonds4

About 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline

2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (PubChem CID 82568924) has the molecular formula C16H13Cl3N4O and a molecular weight of 383.67 g/mol. Its IUPAC name is 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
PubChem CID82568924
Molecular FormulaC16H13Cl3N4O
Molecular Weight383.67 g/mol
Exact Mass382.02
IUPAC Name2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C16H13Cl3N4O/c1-24-13-7-12(20)11(18)6-9(13)16-21-14(22-23-16)5-8-3-2-4-10(17)15(8)19/h2-4,6-7H,5,20H2,1H3,(H,21,22,23)
InChIKeyZFAJKCCVUGUWID-UHFFFAOYSA-N
XLogP4.61
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568896
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
2-chloro-5-methoxy-4-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568921
2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569696
2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568920
2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568910
2-chloro-5-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568723
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
4-[(2,3-dichlorophenyl)methyl]-3-methoxy-1H-pyrazol-5-amine
CID 71271030
5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 3310784
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (CID 82568924) is 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The InChIKey is ZFAJKCCVUGUWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O/c1-24-13-7-12(20)11(18)6-9(13)16-21-14(22-23-16)5-8-3-2-4-10(17)15(8)19/h2-4,6-7H,5,20H2,1H3,(H,21,22,23).
What are the key properties of 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline has a molecular weight of 383.67 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is sourced from PubChem (CID 82568924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).