N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide

C14H16N4O3S — CID 94006565

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H16N4O3S/c19-14(16-7-11-5-6-22(20,21)8-11)12-1-3-13(4-2-12)18-10-15-9-17-18/h1-4,9-11H,5-8H2,(H,16,19)/t11-/m0/s1
InChIKeyQFEBBGNAYOJDDI-NSHDSACASA-N
MW320.37 g/mol
LogP0.43
Rot. Bonds4

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 94006565) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID94006565
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H16N4O3S/c19-14(16-7-11-5-6-22(20,21)8-11)12-1-3-13(4-2-12)18-10-15-9-17-18/h1-4,9-11H,5-8H2,(H,16,19)/t11-/m0/s1
InChIKeyQFEBBGNAYOJDDI-NSHDSACASA-N
XLogP0.43
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-hydroxycyclohexyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111460488
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111140498
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111141010
N-(3-ethoxypropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18138197
6-(dimethylamino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyridine-3-carboxamide
CID 94093510
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 94006565) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide is O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QFEBBGNAYOJDDI-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-14(16-7-11-5-6-22(20,21)8-11)12-1-3-13(4-2-12)18-10-15-9-17-18/h1-4,9-11H,5-8H2,(H,16,19)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 320.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 94006565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).