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

C12H14ClN5OS — CID 104602936

IUPACN-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncnn1C)C(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN5OS/c1-7(20-12-15-6-16-18(12)2)11(19)17-10-4-3-8(13)5-9(10)14/h3-7H,14H2,1-2H3,(H,17,19)
InChIKeyQVFXMSKWIPFAJG-UHFFFAOYSA-N
MW311.80 g/mol
LogP2.17
Rot. Bonds4

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

N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 104602936) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID104602936
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC NameN-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncnn1C)C(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN5OS/c1-7(20-12-15-6-16-18(12)2)11(19)17-10-4-3-8(13)5-9(10)14/h3-7H,14H2,1-2H3,(H,17,19)
InChIKeyQVFXMSKWIPFAJG-UHFFFAOYSA-N
XLogP2.17
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 104602976
N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104602993
N-(2-amino-5-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897528
N-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86790559
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
N-(2-amino-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16783732
N-(2-amino-4-fluorophenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 43102247
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 63538268
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985849
(2S)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 25390555
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625154

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 104602936) is N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1ncnn1C)C(=O)Nc1ccc(Cl)cc1N.
What is the InChIKey of N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is QVFXMSKWIPFAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-7(20-12-15-6-16-18(12)2)11(19)17-10-4-3-8(13)5-9(10)14/h3-7H,14H2,1-2H3,(H,17,19).
What are the key properties of N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 311.80 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 104602936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).