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

C12H17F3N4O — CID 79020004

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)9-3-1-2-8(6-9)11(20)16-5-4-10-17-7-18-19-10/h7-9H,1-6H2,(H,16,20)(H,17,18,19)
InChIKeyYBNZXADXDXFKHU-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.83
Rot. Bonds4

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

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 79020004) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID79020004
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)9-3-1-2-8(6-9)11(20)16-5-4-10-17-7-18-19-10/h7-9H,1-6H2,(H,16,20)(H,17,18,19)
InChIKeyYBNZXADXDXFKHU-UHFFFAOYSA-N
XLogP1.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 79020004) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCc1ncn[nH]1)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is YBNZXADXDXFKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c13-12(14,15)9-3-1-2-8(6-9)11(20)16-5-4-10-17-7-18-19-10/h7-9H,1-6H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79020004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).