N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide

C26H31ClN4O2S — CID 4992053

IUPACN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide
SMILESCOc1cccc(CSc2nnc(CNC(=O)CCC3CCCC3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C26H31ClN4O2S/c1-18-10-12-21(27)15-23(18)31-24(16-28-25(32)13-11-19-6-3-4-7-19)29-30-26(31)34-17-20-8-5-9-22(14-20)33-2/h5,8-10,12,14-15,19H,3-4,6-7,11,13,16-17H2,1-2H3,(H,28,32)
InChIKeyIENPMFXZNGSYQN-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.12
Rot. Bonds10

About N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide (PubChem CID 4992053) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide
PubChem CID4992053
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide
SMILESCOc1cccc(CSc2nnc(CNC(=O)CCC3CCCC3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C26H31ClN4O2S/c1-18-10-12-21(27)15-23(18)31-24(16-28-25(32)13-11-19-6-3-4-7-19)29-30-26(31)34-17-20-8-5-9-22(14-20)33-2/h5,8-10,12,14-15,19H,3-4,6-7,11,13,16-17H2,1-2H3,(H,28,32)
InChIKeyIENPMFXZNGSYQN-UHFFFAOYSA-N
XLogP6.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 4643351
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3968206
1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
1-cyclohexyl-3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 3508802
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 1065870
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 3503484
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 1064990
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide?
The IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide (CID 4992053) is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide is COc1cccc(CSc2nnc(CNC(=O)CCC3CCCC3)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide?
The InChIKey is IENPMFXZNGSYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-18-10-12-21(27)15-23(18)31-24(16-28-25(32)13-11-19-6-3-4-7-19)29-30-26(31)34-17-20-8-5-9-22(14-20)33-2/h5,8-10,12,14-15,19H,3-4,6-7,11,13,16-17H2,1-2H3,(H,28,32).
What are the key properties of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide?
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide has a molecular weight of 499.08 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide is sourced from PubChem (CID 4992053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).