(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

C16H17N5O3S — CID 26167855

IUPAC(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2n[nH]c(=O)n2Cc2ccccc2)on1
InChIInChI=1S/C16H17N5O3S/c1-10-8-13(24-20-10)17-14(22)11(2)25-16-19-18-15(23)21(16)9-12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,22)(H,18,23)/t11-/m0/s1
InChIKeyUIPVIXDCSPKFQH-NSHDSACASA-N
MW359.41 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (PubChem CID 26167855) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
PubChem CID26167855
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2n[nH]c(=O)n2Cc2ccccc2)on1
InChIInChI=1S/C16H17N5O3S/c1-10-8-13(24-20-10)17-14(22)11(2)25-16-19-18-15(23)21(16)9-12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,22)(H,18,23)/t11-/m0/s1
InChIKeyUIPVIXDCSPKFQH-NSHDSACASA-N
XLogP2.04
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (CID 26167855) is (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is Cc1cc(NC(=O)[C@H](C)Sc2n[nH]c(=O)n2Cc2ccccc2)on1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The InChIKey is UIPVIXDCSPKFQH-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-10-8-13(24-20-10)17-14(22)11(2)25-16-19-18-15(23)21(16)9-12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,22)(H,18,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide has a molecular weight of 359.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 26167855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).