N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H15ClN4OS — CID 94195078

IUPACN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@@H](Cc1cccc(Cl)c1)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H15ClN4OS/c1-9(5-10-3-2-4-11(14)6-10)17-12(19)7-20-13-15-8-16-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,19)(H,15,16,18)/t9-/m0/s1
InChIKeySLLSOGYNDBRSBO-VIFPVBQESA-N
MW310.81 g/mol
LogP2.30
Rot. Bonds6

About N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 94195078) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID94195078
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@@H](Cc1cccc(Cl)c1)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H15ClN4OS/c1-9(5-10-3-2-4-11(14)6-10)17-12(19)7-20-13-15-8-16-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,19)(H,15,16,18)/t9-/m0/s1
InChIKeySLLSOGYNDBRSBO-VIFPVBQESA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071
4-amino-N-[1-(3-chlorophenyl)propan-2-yl]-3-methylbutanamide
CID 81075790
N-[(1S)-1-thiophen-2-ylethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40701155
2-(tert-butylamino)-N-[1-(3-chlorophenyl)propan-2-yl]acetamide
CID 78972710
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(methylsulfamoyl)acetamide
CID 96958726
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51950284
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 45054225
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 94195078) is N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is C[C@@H](Cc1cccc(Cl)c1)NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is SLLSOGYNDBRSBO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-9(5-10-3-2-4-11(14)6-10)17-12(19)7-20-13-15-8-16-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,19)(H,15,16,18)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 310.81 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 94195078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).