2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide

C12H16N4O3S — CID 9376273

IUPAC2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C12H16N4O3S/c1-2-5-13-10(17)8-20-12-15-14-11(18)16(12)7-9-4-3-6-19-9/h1,9H,3-8H2,(H,13,17)(H,14,18)/t9-/m1/s1
InChIKeyGDJALMZYUQLBOD-SECBINFHSA-N
MW296.35 g/mol
LogP-0.41
Rot. Bonds6

About 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide

2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide (PubChem CID 9376273) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
PubChem CID9376273
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C12H16N4O3S/c1-2-5-13-10(17)8-20-12-15-14-11(18)16(12)7-9-4-3-6-19-9/h1,9H,3-8H2,(H,13,17)(H,14,18)/t9-/m1/s1
InChIKeyGDJALMZYUQLBOD-SECBINFHSA-N
XLogP-0.41
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide with MolForge

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Related Compounds

2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55525206
N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17481212
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-(2,3-dimethylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41090273
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26010038
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
N-[1-(2-chlorophenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141549
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55357838
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide (CID 9376273) is 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is GDJALMZYUQLBOD-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-5-13-10(17)8-20-12-15-14-11(18)16(12)7-9-4-3-6-19-9/h1,9H,3-8H2,(H,13,17)(H,14,18)/t9-/m1/s1.
What are the key properties of 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 296.35 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 9376273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).