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

C14H21F3N4O — CID 136547566

IUPACN-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)n1ncnc1CNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O/c1-9(2)21-12(19-8-20-21)7-18-13(22)10-4-3-5-11(6-10)14(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,22)
InChIKeyZRAOTZXMTFLBLO-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.84
Rot. Bonds4

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

N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 136547566) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID136547566
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC NameN-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)n1ncnc1CNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O/c1-9(2)21-12(19-8-20-21)7-18-13(22)10-4-3-5-11(6-10)14(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,22)
InChIKeyZRAOTZXMTFLBLO-UHFFFAOYSA-N
XLogP2.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 136547566) is N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)n1ncnc1CNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZRAOTZXMTFLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-9(2)21-12(19-8-20-21)7-18-13(22)10-4-3-5-11(6-10)14(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,22).
What are the key properties of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 318.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 136547566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).