1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea

C26H26ClN5OS2 — CID 42746857

IUPAC1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C26H26ClN5OS2/c1-17-9-10-20(27)15-23(17)32-24(30-31-26(32)35-16-19-7-5-4-6-8-19)18(2)28-25(33)29-21-11-13-22(34-3)14-12-21/h4-15,18H,16H2,1-3H3,(H2,28,29,33)
InChIKeyOAHIXABQCGNYLV-UHFFFAOYSA-N
MW524.12 g/mol
LogP7.13
Rot. Bonds8

About 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 42746857) has the molecular formula C26H26ClN5OS2 and a molecular weight of 524.12 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID42746857
Molecular FormulaC26H26ClN5OS2
Molecular Weight524.12 g/mol
Exact Mass523.13
IUPAC Name1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C26H26ClN5OS2/c1-17-9-10-20(27)15-23(17)32-24(30-31-26(32)35-16-19-7-5-4-6-8-19)18(2)28-25(33)29-21-11-13-22(34-3)14-12-21/h4-15,18H,16H2,1-3H3,(H2,28,29,33)
InChIKeyOAHIXABQCGNYLV-UHFFFAOYSA-N
XLogP7.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.12
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
CID 42746848
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
CID 5136955
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea
CID 3574995
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea
CID 3973025
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea
CID 4556770
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
CID 4241202
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 5136951
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 42753419
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 3585855
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
CID 3531073
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
CID 42746126

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea (CID 42746857) is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)cc1.
What is the InChIKey of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is OAHIXABQCGNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5OS2/c1-17-9-10-20(27)15-23(17)32-24(30-31-26(32)35-16-19-7-5-4-6-8-19)18(2)28-25(33)29-21-11-13-22(34-3)14-12-21/h4-15,18H,16H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 524.12 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 42746857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).