2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide

C14H15F3N4O — CID 91775896

IUPAC2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)NCCCn1ccnn1
InChIInChI=1S/C14H15F3N4O/c1-10-3-4-11(14(15,16)17)9-12(10)13(22)18-5-2-7-21-8-6-19-20-21/h3-4,6,8-9H,2,5,7H2,1H3,(H,18,22)
InChIKeyJZCBBRXOJNRDPV-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.43
Rot. Bonds5

About 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide

2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide (PubChem CID 91775896) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
PubChem CID91775896
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)NCCCn1ccnn1
InChIInChI=1S/C14H15F3N4O/c1-10-3-4-11(14(15,16)17)9-12(10)13(22)18-5-2-7-21-8-6-19-20-21/h3-4,6,8-9H,2,5,7H2,1H3,(H,18,22)
InChIKeyJZCBBRXOJNRDPV-UHFFFAOYSA-N
XLogP2.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 122570554
2,6-dimethoxy-N-[3-(triazol-1-yl)propyl]pyridine-3-carboxamide
CID 91768013
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
CID 135103024
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
CID 75502071
2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide
CID 72916863
3-fluoro-2-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105387292
N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide
CID 157017238
1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea
CID 72936586
3-amino-2-methyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 113412348
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 107034780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide (CID 91775896) is 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide is Cc1ccc(C(F)(F)F)cc1C(=O)NCCCn1ccnn1.
What is the InChIKey of 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide?
The InChIKey is JZCBBRXOJNRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-10-3-4-11(14(15,16)17)9-12(10)13(22)18-5-2-7-21-8-6-19-20-21/h3-4,6,8-9H,2,5,7H2,1H3,(H,18,22).
What are the key properties of 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide?
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide has a molecular weight of 312.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 91775896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).