3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole

C25H23Cl2N3OS — CID 23966494

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C25H23Cl2N3OS/c1-16(2)20-6-4-5-7-23(20)30-24(18-9-11-19(31-3)12-10-18)28-29-25(30)32-15-17-8-13-21(26)22(27)14-17/h4-14,16H,15H2,1-3H3
InChIKeyANBSQWBCEHPEQM-UHFFFAOYSA-N
MW484.45 g/mol
LogP7.67
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole (PubChem CID 23966494) has the molecular formula C25H23Cl2N3OS and a molecular weight of 484.45 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
PubChem CID23966494
Molecular FormulaC25H23Cl2N3OS
Molecular Weight484.45 g/mol
Exact Mass483.09
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C25H23Cl2N3OS/c1-16(2)20-6-4-5-7-23(20)30-24(18-9-11-19(31-3)12-10-18)28-29-25(30)32-15-17-8-13-21(26)22(27)14-17/h4-14,16H,15H2,1-3H3
InChIKeyANBSQWBCEHPEQM-UHFFFAOYSA-N
XLogP7.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 2402293
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
3-(2-methoxyethylsulfanyl)-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 27915027
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2407659
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 98399788
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35687860

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole (CID 23966494) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The InChIKey is ANBSQWBCEHPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3OS/c1-16(2)20-6-4-5-7-23(20)30-24(18-9-11-19(31-3)12-10-18)28-29-25(30)32-15-17-8-13-21(26)22(27)14-17/h4-14,16H,15H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole has a molecular weight of 484.45 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 23966494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).