N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide

C15H18N4O3S — CID 95153079

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H18N4O3S/c1-11-16-15(12-5-3-2-4-6-12)19(18-11)9-14(20)17-13-7-8-23(21,22)10-13/h2-6,13H,7-10H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeySALCWVNCXWBYIE-CYBMUJFWSA-N
MW334.40 g/mol
LogP0.56
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 95153079) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
PubChem CID95153079
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H18N4O3S/c1-11-16-15(12-5-3-2-4-6-12)19(18-11)9-14(20)17-13-7-8-23(21,22)10-13/h2-6,13H,7-10H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeySALCWVNCXWBYIE-CYBMUJFWSA-N
XLogP0.56
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35334633
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2646971
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45147569
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601373
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630234
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
CID 51960869
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide (CID 95153079) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide is Cc1nc(-c2ccccc2)n(CC(=O)N[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is SALCWVNCXWBYIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-11-16-15(12-5-3-2-4-6-12)19(18-11)9-14(20)17-13-7-8-23(21,22)10-13/h2-6,13H,7-10H2,1H3,(H,17,20)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 334.40 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 95153079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).