3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole

C30H22Cl2N6O2S — CID 141416871

IUPAC3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccc(OCc2nnc(Sc3nnc(COc4ccc(Cl)cc4)n3-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H22Cl2N6O2S/c31-21-11-15-25(16-12-21)39-19-27-33-35-29(37(27)23-7-3-1-4-8-23)41-30-36-34-28(38(30)24-9-5-2-6-10-24)20-40-26-17-13-22(32)14-18-26/h1-18H,19-20H2
InChIKeyRQSZNCJFIBOSDS-UHFFFAOYSA-N
MW601.52 g/mol
LogP7.46
Rot. Bonds10

About 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 141416871) has the molecular formula C30H22Cl2N6O2S and a molecular weight of 601.52 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID141416871
Molecular FormulaC30H22Cl2N6O2S
Molecular Weight601.52 g/mol
Exact Mass600.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccc(OCc2nnc(Sc3nnc(COc4ccc(Cl)cc4)n3-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H22Cl2N6O2S/c31-21-11-15-25(16-12-21)39-19-27-33-35-29(37(27)23-7-3-1-4-8-23)41-30-36-34-28(38(30)24-9-5-2-6-10-24)20-40-26-17-13-22(32)14-18-26/h1-18H,19-20H2
InChIKeyRQSZNCJFIBOSDS-UHFFFAOYSA-N
XLogP7.46
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole with MolForge

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
2-[[4-(4-carbamoylphenyl)-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818563
3-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337611
6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2473425
3-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17047839
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520821
3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole (CID 141416871) is 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole is Clc1ccc(OCc2nnc(Sc3nnc(COc4ccc(Cl)cc4)n3-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is RQSZNCJFIBOSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N6O2S/c31-21-11-15-25(16-12-21)39-19-27-33-35-29(37(27)23-7-3-1-4-8-23)41-30-36-34-28(38(30)24-9-5-2-6-10-24)20-40-26-17-13-22(32)14-18-26/h1-18H,19-20H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 601.52 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 141416871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).