N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide

C15H18N4O3S — CID 24679513

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCN(C(=O)c1ccc(Cn2cncn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S/c1-18(14-6-7-23(21,22)9-14)15(20)13-4-2-12(3-5-13)8-19-11-16-10-17-19/h2-5,10-11,14H,6-9H2,1H3
InChIKeyZAKASJNMNATTME-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.59
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 24679513) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID24679513
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCN(C(=O)c1ccc(Cn2cncn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S/c1-18(14-6-7-23(21,22)9-14)15(20)13-4-2-12(3-5-13)8-19-11-16-10-17-19/h2-5,10-11,14H,6-9H2,1H3
InChIKeyZAKASJNMNATTME-UHFFFAOYSA-N
XLogP0.59
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 51182796
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18268559
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-2,5-dicarboxamide
CID 47460685
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 24679513) is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide is CN(C(=O)c1ccc(Cn2cncn2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is ZAKASJNMNATTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-18(14-6-7-23(21,22)9-14)15(20)13-4-2-12(3-5-13)8-19-11-16-10-17-19/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 334.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 24679513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).