N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide

C25H31ClN4OS — CID 42746189

IUPACN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)CC(C)(C)C)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C25H31ClN4OS/c1-16-8-7-9-19(12-16)15-32-24-29-28-23(18(3)27-22(31)14-25(4,5)6)30(24)21-13-20(26)11-10-17(21)2/h7-13,18H,14-15H2,1-6H3,(H,27,31)
InChIKeyDCLKAJQVBDFUAH-UHFFFAOYSA-N
MW471.07 g/mol
LogP6.44
Rot. Bonds7

About N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide (PubChem CID 42746189) has the molecular formula C25H31ClN4OS and a molecular weight of 471.07 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide
PubChem CID42746189
Molecular FormulaC25H31ClN4OS
Molecular Weight471.07 g/mol
Exact Mass470.19
IUPAC NameN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)CC(C)(C)C)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C25H31ClN4OS/c1-16-8-7-9-19(12-16)15-32-24-29-28-23(18(3)27-22(31)14-25(4,5)6)30(24)21-13-20(26)11-10-17(21)2/h7-13,18H,14-15H2,1-6H3,(H,27,31)
InChIKeyDCLKAJQVBDFUAH-UHFFFAOYSA-N
XLogP6.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide
CID 42746191
(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
CID 42746209
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-tert-butyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3273537
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-[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
2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 42748680
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 42750959

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide (CID 42746189) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide is Cc1cccc(CSc2nnc(C(C)NC(=O)CC(C)(C)C)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide?
The InChIKey is DCLKAJQVBDFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4OS/c1-16-8-7-9-19(12-16)15-32-24-29-28-23(18(3)27-22(31)14-25(4,5)6)30(24)21-13-20(26)11-10-17(21)2/h7-13,18H,14-15H2,1-6H3,(H,27,31).
What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide?
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 471.07 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42746189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).