N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine

C13H21F3N4 — CID 104622071

IUPACN,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine
SMILESCCNc1nnc(C2CCCCC2C(F)(F)F)n1CC
InChIInChI=1S/C13H21F3N4/c1-3-17-12-19-18-11(20(12)4-2)9-7-5-6-8-10(9)13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyKNWKTFGAOGSHOL-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.57
Rot. Bonds4

About N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine

N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine (PubChem CID 104622071) has the molecular formula C13H21F3N4 and a molecular weight of 290.33 g/mol. Its IUPAC name is N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine
PubChem CID104622071
Molecular FormulaC13H21F3N4
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC NameN,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine
SMILESCCNc1nnc(C2CCCCC2C(F)(F)F)n1CC
InChIInChI=1S/C13H21F3N4/c1-3-17-12-19-18-11(20(12)4-2)9-7-5-6-8-10(9)13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyKNWKTFGAOGSHOL-UHFFFAOYSA-N
XLogP3.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine?
The IUPAC name of N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine (CID 104622071) is N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine is CCNc1nnc(C2CCCCC2C(F)(F)F)n1CC.
What is the InChIKey of N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine?
The InChIKey is KNWKTFGAOGSHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4/c1-3-17-12-19-18-11(20(12)4-2)9-7-5-6-8-10(9)13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19).
What are the key properties of N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine?
N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine has a molecular weight of 290.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 104622071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).