4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole

C24H22ClN3OS — CID 18207771

IUPAC4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H22ClN3OS/c1-29-20-13-11-18(12-14-20)15-16-30-24-27-26-23(21-9-5-6-10-22(21)25)28(24)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKeyMXZWCMFZHNIZBT-UHFFFAOYSA-N
MW435.98 g/mol
LogP5.99
Rot. Bonds8

About 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole

4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 18207771) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
PubChem CID18207771
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H22ClN3OS/c1-29-20-13-11-18(12-14-20)15-16-30-24-27-26-23(21-9-5-6-10-22(21)25)28(24)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKeyMXZWCMFZHNIZBT-UHFFFAOYSA-N
XLogP5.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
1-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908291
4-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46678628
5-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23019982
N-(benzylcarbamoyl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2127911
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 112775267

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole (CID 18207771) is 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole is COc1ccc(CCSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is MXZWCMFZHNIZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-29-20-13-11-18(12-14-20)15-16-30-24-27-26-23(21-9-5-6-10-22(21)25)28(24)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3.
What are the key properties of 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 435.98 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 18207771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).