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

C27H28ClN5O3S — CID 5136951

IUPAC1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)c(OC)c1
InChIInChI=1S/C27H28ClN5O3S/c1-17-10-11-20(28)14-23(17)33-25(31-32-27(33)37-16-19-8-6-5-7-9-19)18(2)29-26(34)30-22-13-12-21(35-3)15-24(22)36-4/h5-15,18H,16H2,1-4H3,(H2,29,30,34)
InChIKeyCQWLLBTYZZBTHQ-UHFFFAOYSA-N
MW538.07 g/mol
LogP6.42
Rot. Bonds9

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

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 5136951) has the molecular formula C27H28ClN5O3S and a molecular weight of 538.07 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
PubChem CID5136951
Molecular FormulaC27H28ClN5O3S
Molecular Weight538.07 g/mol
Exact Mass537.16
IUPAC Name1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)c(OC)c1
InChIInChI=1S/C27H28ClN5O3S/c1-17-10-11-20(28)14-23(17)33-25(31-32-27(33)37-16-19-8-6-5-7-9-19)18(2)29-26(34)30-22-13-12-21(35-3)15-24(22)36-4/h5-15,18H,16H2,1-4H3,(H2,29,30,34)
InChIKeyCQWLLBTYZZBTHQ-UHFFFAOYSA-N
XLogP6.42
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
CID 42746126
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
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-(4-methylsulfanylphenyl)urea
CID 42746857
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
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
CID 4241202
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
CID 3659722
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-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea
CID 4556770
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180

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-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea (CID 5136951) is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)c(OC)c1.
What is the InChIKey of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is CQWLLBTYZZBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S/c1-17-10-11-20(28)14-23(17)33-25(31-32-27(33)37-16-19-8-6-5-7-9-19)18(2)29-26(34)30-22-13-12-21(35-3)15-24(22)36-4/h5-15,18H,16H2,1-4H3,(H2,29,30,34).
What are the key properties of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea?
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 538.07 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 5136951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).