N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N4O — CID 115643614

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)10-5-2-1-4-9(10)12(21)17-7-3-6-11-18-8-19-20-11/h8-10H,1-7H2,(H,17,21)(H,18,19,20)
InChIKeyBOEZYIHMIYZYGX-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.22
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 115643614) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID115643614
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)10-5-2-1-4-9(10)12(21)17-7-3-6-11-18-8-19-20-11/h8-10H,1-7H2,(H,17,21)(H,18,19,20)
InChIKeyBOEZYIHMIYZYGX-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 115643614) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCCc1ncn[nH]1)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is BOEZYIHMIYZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)10-5-2-1-4-9(10)12(21)17-7-3-6-11-18-8-19-20-11/h8-10H,1-7H2,(H,17,21)(H,18,19,20).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115643614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).