N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H24ClN5O2S — CID 24559216

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H24ClN5O2S/c1-15-5-7-19(8-6-15)31-23(18-9-11-27-12-10-18)29-30-25(31)34-17(3)24(32)28-21-13-16(2)20(26)14-22(21)33-4/h5-14,17H,1-4H3,(H,28,32)
InChIKeyJDEFEKXVJYKSQB-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.73
Rot. Bonds7

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24559216) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24559216
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H24ClN5O2S/c1-15-5-7-19(8-6-15)31-23(18-9-11-27-12-10-18)29-30-25(31)34-17(3)24(32)28-21-13-16(2)20(26)14-22(21)33-4/h5-14,17H,1-4H3,(H,28,32)
InChIKeyJDEFEKXVJYKSQB-UHFFFAOYSA-N
XLogP5.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40795849
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1298796
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559223
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559213
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143270
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419970
N-(2,5-difluorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624535
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24559216) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JDEFEKXVJYKSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-15-5-7-19(8-6-15)31-23(18-9-11-27-12-10-18)29-30-25(31)34-17(3)24(32)28-21-13-16(2)20(26)14-22(21)33-4/h5-14,17H,1-4H3,(H,28,32).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 494.02 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24559216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).