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

C21H21ClN4OS — CID 46685152

IUPACN-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C21H21ClN4OS/c1-13-8-11-16(22)12-18(13)23-20(27)14(2)28-21-25-24-19(15-9-10-15)26(21)17-6-4-3-5-7-17/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,23,27)
InChIKeyUYCXDPKWLQQICS-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.23
Rot. Bonds6

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

N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46685152) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46685152
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C21H21ClN4OS/c1-13-8-11-16(22)12-18(13)23-20(27)14(2)28-21-25-24-19(15-9-10-15)26(21)17-6-4-3-5-7-17/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,23,27)
InChIKeyUYCXDPKWLQQICS-UHFFFAOYSA-N
XLogP5.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 46618902
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46619117
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 42985551
(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
(2S)-N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739831
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 8959791
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 7743319

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46685152) is N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is UYCXDPKWLQQICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-13-8-11-16(22)12-18(13)23-20(27)14(2)28-21-25-24-19(15-9-10-15)26(21)17-6-4-3-5-7-17/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,23,27).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 412.95 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).