2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

C14H16F2N4O2S — CID 95174171

IUPAC2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCC(C)n1c(CNC(=O)c2ccccc2OC(F)F)n[nH]c1=S
InChIInChI=1S/C14H16F2N4O2S/c1-8(2)20-11(18-19-14(20)23)7-17-12(21)9-5-3-4-6-10(9)22-13(15)16/h3-6,8,13H,7H2,1-2H3,(H,17,21)(H,19,23)
InChIKeyBFOLVUKXZCFSFE-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.05
Rot. Bonds6

About 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 95174171) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID95174171
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCC(C)n1c(CNC(=O)c2ccccc2OC(F)F)n[nH]c1=S
InChIInChI=1S/C14H16F2N4O2S/c1-8(2)20-11(18-19-14(20)23)7-17-12(21)9-5-3-4-6-10(9)22-13(15)16/h3-6,8,13H,7H2,1-2H3,(H,17,21)(H,19,23)
InChIKeyBFOLVUKXZCFSFE-UHFFFAOYSA-N
XLogP3.05
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 86902264
2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 95174172
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
N-benzyl-2-(difluoromethoxy)benzamide
CID 40548463
N-(2-bromo-3-methylbutyl)-2-(difluoromethoxy)benzamide
CID 113492971
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 163534666
N-(2-amino-2-methylpropyl)-2-(difluoromethoxy)benzamide
CID 81482649

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 95174171) is 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is CC(C)n1c(CNC(=O)c2ccccc2OC(F)F)n[nH]c1=S.
What is the InChIKey of 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is BFOLVUKXZCFSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-8(2)20-11(18-19-14(20)23)7-17-12(21)9-5-3-4-6-10(9)22-13(15)16/h3-6,8,13H,7H2,1-2H3,(H,17,21)(H,19,23).
What are the key properties of 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 342.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 95174171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).