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

C12H19F3N4 — CID 64757801

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)C1CCCC(NCCCc2ncn[nH]2)C1
InChIInChI=1S/C12H19F3N4/c13-12(14,15)9-3-1-4-10(7-9)16-6-2-5-11-17-8-18-19-11/h8-10,16H,1-7H2,(H,17,18,19)
InChIKeyWFJQCSALVSUATB-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.45
Rot. Bonds5

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

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 64757801) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID64757801
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)C1CCCC(NCCCc2ncn[nH]2)C1
InChIInChI=1S/C12H19F3N4/c13-12(14,15)9-3-1-4-10(7-9)16-6-2-5-11-17-8-18-19-11/h8-10,16H,1-7H2,(H,17,18,19)
InChIKeyWFJQCSALVSUATB-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.45
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]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 64757801) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine is FC(F)(F)C1CCCC(NCCCc2ncn[nH]2)C1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is WFJQCSALVSUATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c13-12(14,15)9-3-1-4-10(7-9)16-6-2-5-11-17-8-18-19-11/h8-10,16H,1-7H2,(H,17,18,19).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 276.31 g/mol, XLogP of 2.45, 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]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 64757801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).