(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C13H16N4OS — CID 94184768

IUPAC(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)NCCc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-10(19-13-15-9-16-17-13)12(18)14-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,18)(H,15,16,17)/t10-/m1/s1
InChIKeyCRJQJDUQKZMEEB-SNVBAGLBSA-N
MW276.37 g/mol
LogP1.64
Rot. Bonds6

About (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 94184768) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID94184768
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)NCCc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-10(19-13-15-9-16-17-13)12(18)14-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,18)(H,15,16,17)/t10-/m1/s1
InChIKeyCRJQJDUQKZMEEB-SNVBAGLBSA-N
XLogP1.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
N-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 130626422
(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 124504963
(2R)-N-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785065
(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7784999
(2S)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 8740654
2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235350
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 78656521
N-(2-phenylethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51235523
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8936461

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 94184768) is (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@@H](Sc1ncn[nH]1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is CRJQJDUQKZMEEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10(19-13-15-9-16-17-13)12(18)14-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,18)(H,15,16,17)/t10-/m1/s1.
What are the key properties of (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 276.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 94184768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).