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

C22H25ClN4OS — CID 42746587

IUPACN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
SMILESCc1cccc(CSc2nnc(CNC(=O)C(C)C)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C22H25ClN4OS/c1-14(2)21(28)24-12-20-25-26-22(29-13-17-7-5-6-15(3)10-17)27(20)19-11-18(23)9-8-16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyCCYXNVFXYVCUQL-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.10
Rot. Bonds7

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

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide (PubChem CID 42746587) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
PubChem CID42746587
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
SMILESCc1cccc(CSc2nnc(CNC(=O)C(C)C)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C22H25ClN4OS/c1-14(2)21(28)24-12-20-25-26-22(29-13-17-7-5-6-15(3)10-17)27(20)19-11-18(23)9-8-16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyCCYXNVFXYVCUQL-UHFFFAOYSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746589
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 5149735
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide (CID 42746587) is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide is Cc1cccc(CSc2nnc(CNC(=O)C(C)C)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide?
The InChIKey is CCYXNVFXYVCUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-14(2)21(28)24-12-20-25-26-22(29-13-17-7-5-6-15(3)10-17)27(20)19-11-18(23)9-8-16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,28).
What are the key properties of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide?
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide has a molecular weight of 428.99 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 42746587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).