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

C13H19F3N4O — CID 86824349

IUPACN-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(Cn1cncn1)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-9(6-20-8-17-7-18-20)19-12(21)10-4-2-3-5-11(10)13(14,15)16/h7-11H,2-6H2,1H3,(H,19,21)
InChIKeyOPCQZGVXHAWOSW-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.15
Rot. Bonds4

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

N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 86824349) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID86824349
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(Cn1cncn1)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-9(6-20-8-17-7-18-20)19-12(21)10-4-2-3-5-11(10)13(14,15)16/h7-11H,2-6H2,1H3,(H,19,21)
InChIKeyOPCQZGVXHAWOSW-UHFFFAOYSA-N
XLogP2.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 86824349) is N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(Cn1cncn1)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OPCQZGVXHAWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9(6-20-8-17-7-18-20)19-12(21)10-4-2-3-5-11(10)13(14,15)16/h7-11H,2-6H2,1H3,(H,19,21).
What are the key properties of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 86824349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).