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

C18H21ClN4OS — CID 9384786

IUPAC(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H21ClN4OS/c1-10-14(19)4-3-5-15(10)20-17(24)11(2)25-18-22-21-16(12-6-7-12)23(18)13-8-9-13/h3-5,11-13H,6-9H2,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyWYGIFYSVQYLCPL-NSHDSACASA-N
MW376.91 g/mol
LogP4.57
Rot. Bonds6

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

(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 9384786) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID9384786
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H21ClN4OS/c1-10-14(19)4-3-5-15(10)20-17(24)11(2)25-18-22-21-16(12-6-7-12)23(18)13-8-9-13/h3-5,11-13H,6-9H2,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyWYGIFYSVQYLCPL-NSHDSACASA-N
XLogP4.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 46528146
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9026635
(2R)-N-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665019
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84997717
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9026050
(2R)-N-(3,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665028
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9026076
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7665046
(2R)-N-(4-cyanophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665659
1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17403291

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 9384786) is (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is WYGIFYSVQYLCPL-NSHDSACASA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-10-14(19)4-3-5-15(10)20-17(24)11(2)25-18-22-21-16(12-6-7-12)23(18)13-8-9-13/h3-5,11-13H,6-9H2,1-2H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 376.91 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 9384786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).