(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

C16H22N4OS — CID 8509475

IUPAC(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)Sc1nncn1C)c1ccccc1
InChIInChI=1S/C16H22N4OS/c1-4-13(14-8-6-5-7-9-14)10-17-15(21)12(2)22-16-19-18-11-20(16)3/h5-9,11-13H,4,10H2,1-3H3,(H,17,21)/t12-,13-/m0/s1
InChIKeySYIHTVRSHSHHBB-STQMWFEESA-N
MW318.45 g/mol
LogP2.61
Rot. Bonds7

About (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 8509475) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID8509475
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)Sc1nncn1C)c1ccccc1
InChIInChI=1S/C16H22N4OS/c1-4-13(14-8-6-5-7-9-14)10-17-15(21)12(2)22-16-19-18-11-20(16)3/h5-9,11-13H,4,10H2,1-3H3,(H,17,21)/t12-,13-/m0/s1
InChIKeySYIHTVRSHSHHBB-STQMWFEESA-N
XLogP2.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8724345
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 8725573
(2S)-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378534
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7831627
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8918284
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 46658289
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625144
N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47138932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (CID 8509475) is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@H](C)Sc1nncn1C)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is SYIHTVRSHSHHBB-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N4OS/c1-4-13(14-8-6-5-7-9-14)10-17-15(21)12(2)22-16-19-18-11-20(16)3/h5-9,11-13H,4,10H2,1-3H3,(H,17,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 318.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8509475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).