N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide

C14H15F3N4O — CID 56826347

IUPACN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)n1cnnc1CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O/c1-9(2)21-8-19-20-12(21)7-18-13(22)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9H,7H2,1-2H3,(H,18,22)
InChIKeySWGQPIPJXTUBKL-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.81
Rot. Bonds4

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

N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 56826347) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
PubChem CID56826347
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC NameN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)n1cnnc1CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O/c1-9(2)21-8-19-20-12(21)7-18-13(22)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9H,7H2,1-2H3,(H,18,22)
InChIKeySWGQPIPJXTUBKL-UHFFFAOYSA-N
XLogP2.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide (CID 56826347) is N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide is CC(C)n1cnnc1CNC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is SWGQPIPJXTUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-9(2)21-8-19-20-12(21)7-18-13(22)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9H,7H2,1-2H3,(H,18,22).
What are the key properties of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 312.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 56826347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).