2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide

C19H21N5OS — CID 78763589

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1N)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H21N5OS/c1-14(18(25)23(2)13-15-9-5-3-6-10-15)26-19-22-21-17(24(19)20)16-11-7-4-8-12-16/h3-12,14H,13,20H2,1-2H3
InChIKeyXVNHJDDJICOPFH-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.80
Rot. Bonds6

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide (PubChem CID 78763589) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
PubChem CID78763589
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1N)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H21N5OS/c1-14(18(25)23(2)13-15-9-5-3-6-10-15)26-19-22-21-17(24(19)20)16-11-7-4-8-12-16/h3-12,14H,13,20H2,1-2H3
InChIKeyXVNHJDDJICOPFH-UHFFFAOYSA-N
XLogP2.80
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 7769800
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 42969549
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylpropanamide
CID 42973650
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2094252
(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 8723235
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8528703
(2S)-N-benzyl-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646715
(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 40579205
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide (CID 78763589) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide is CC(Sc1nnc(-c2ccccc2)n1N)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide?
The InChIKey is XVNHJDDJICOPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-14(18(25)23(2)13-15-9-5-3-6-10-15)26-19-22-21-17(24(19)20)16-11-7-4-8-12-16/h3-12,14H,13,20H2,1-2H3.
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide has a molecular weight of 367.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide is sourced from PubChem (CID 78763589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).