(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C14H17ClN4OS — CID 7352391

IUPAC(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)n1cnnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4OS/c1-9(2)19-8-16-18-14(19)21-10(3)13(20)17-12-6-4-5-11(15)7-12/h4-10H,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyKJOKRGIWAYNMRW-JTQLQIEISA-N
MW324.84 g/mol
LogP3.63
Rot. Bonds5

About (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7352391) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7352391
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)n1cnnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4OS/c1-9(2)19-8-16-18-14(19)21-10(3)13(20)17-12-6-4-5-11(15)7-12/h4-10H,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyKJOKRGIWAYNMRW-JTQLQIEISA-N
XLogP3.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
4-[[(2R)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7352460
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485
N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 47058624
(2S)-N-(3-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7473969
(2R)-N-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665019
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7352391) is (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(C)n1cnnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KJOKRGIWAYNMRW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-9(2)19-8-16-18-14(19)21-10(3)13(20)17-12-6-4-5-11(15)7-12/h4-10H,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 324.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7352391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).