2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide

C14H18ClN5OS — CID 20999977

IUPAC2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
SMILESCCCc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n1N
InChIInChI=1S/C14H18ClN5OS/c1-3-6-12-18-19-14(20(12)16)22-9(2)13(21)17-11-8-5-4-7-10(11)15/h4-5,7-9H,3,6,16H2,1-2H3,(H,17,21)
InChIKeyRUCADMJJPPHDKB-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.72
Rot. Bonds6

About 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide

2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide (PubChem CID 20999977) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
PubChem CID20999977
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
SMILESCCCc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n1N
InChIInChI=1S/C14H18ClN5OS/c1-3-6-12-18-19-14(20(12)16)22-9(2)13(21)17-11-8-5-4-7-10(11)15/h4-5,7-9H,3,6,16H2,1-2H3,(H,17,21)
InChIKeyRUCADMJJPPHDKB-UHFFFAOYSA-N
XLogP2.72
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7743486
(2S)-2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743330
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 51237183
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 46647117
(2R)-N-(2-chlorophenyl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464828
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1151848
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 7863407
N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014872
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78655227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide?
The IUPAC name of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide (CID 20999977) is 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide is CCCc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n1N.
What is the InChIKey of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide?
The InChIKey is RUCADMJJPPHDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-3-6-12-18-19-14(20(12)16)22-9(2)13(21)17-11-8-5-4-7-10(11)15/h4-5,7-9H,3,6,16H2,1-2H3,(H,17,21).
What are the key properties of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide?
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide has a molecular weight of 339.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 20999977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).