[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine

C13H21F3N4 — CID 115944004

IUPAC[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N4/c1-8(2)20-11(7-17)18-19-12(20)9-4-3-5-10(6-9)13(14,15)16/h8-10H,3-7,17H2,1-2H3
InChIKeyHQWQQPKXIJRQLF-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.15
Rot. Bonds3

About [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine

[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944004) has the molecular formula C13H21F3N4 and a molecular weight of 290.33 g/mol. Its IUPAC name is [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID115944004
Molecular FormulaC13H21F3N4
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC Name[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N4/c1-8(2)20-11(7-17)18-19-12(20)9-4-3-5-10(6-9)13(14,15)16/h8-10H,3-7,17H2,1-2H3
InChIKeyHQWQQPKXIJRQLF-UHFFFAOYSA-N
XLogP3.15
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine (CID 115944004) is [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1C1CCCC(C(F)(F)F)C1.
What is the InChIKey of [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HQWQQPKXIJRQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4/c1-8(2)20-11(7-17)18-19-12(20)9-4-3-5-10(6-9)13(14,15)16/h8-10H,3-7,17H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 290.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).