(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide

C13H17N5OS — CID 40803651

IUPAC(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)Sc2n[nH]c(N)n2)cc1
InChIInChI=1S/C13H17N5OS/c1-8-3-5-10(6-4-8)7-15-11(19)9(2)20-13-16-12(14)17-18-13/h3-6,9H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18)/t9-/m1/s1
InChIKeyHTLVLNFKRCTUPG-SECBINFHSA-N
MW291.38 g/mol
LogP1.49
Rot. Bonds5

About (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 40803651) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID40803651
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)Sc2n[nH]c(N)n2)cc1
InChIInChI=1S/C13H17N5OS/c1-8-3-5-10(6-4-8)7-15-11(19)9(2)20-13-16-12(14)17-18-13/h3-6,9H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18)/t9-/m1/s1
InChIKeyHTLVLNFKRCTUPG-SECBINFHSA-N
XLogP1.49
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide with MolForge

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 24600607
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18141096
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
N-[(4-methylphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 47119370
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
CID 43243187
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 8010528
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4814912
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
(2R)-N-[(4-methylphenyl)methyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51952068
(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42410653
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide (CID 40803651) is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)[C@@H](C)Sc2n[nH]c(N)n2)cc1.
What is the InChIKey of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is HTLVLNFKRCTUPG-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-3-5-10(6-4-8)7-15-11(19)9(2)20-13-16-12(14)17-18-13/h3-6,9H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 40803651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).