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

C13H15ClN4O2S — CID 2515064

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nncn1C
InChIInChI=1S/C13H15ClN4O2S/c1-8(21-13-17-15-7-18(13)2)12(19)16-10-6-9(14)4-5-11(10)20-3/h4-8H,1-3H3,(H,16,19)/t8-/m0/s1
InChIKeyXWHINBNAOOTCKY-QMMMGPOBSA-N
MW326.81 g/mol
LogP2.60
Rot. Bonds5

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

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2515064) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2515064
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nncn1C
InChIInChI=1S/C13H15ClN4O2S/c1-8(21-13-17-15-7-18(13)2)12(19)16-10-6-9(14)4-5-11(10)20-3/h4-8H,1-3H3,(H,16,19)/t8-/m0/s1
InChIKeyXWHINBNAOOTCKY-QMMMGPOBSA-N
XLogP2.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
N-(2-methoxyphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 665963
N-(5-chloro-2-methoxyphenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 971074
N-(2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2292924
N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3152989
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3395567
N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9552045
N-(5-chloro-2-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16310450
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 18575177
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 796221

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2515064) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nncn1C.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XWHINBNAOOTCKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-8(21-13-17-15-7-18(13)2)12(19)16-10-6-9(14)4-5-11(10)20-3/h4-8H,1-3H3,(H,16,19)/t8-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 326.81 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).