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

C11H15F3N6 — CID 135984694

IUPACN-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine
SMILESCCCCCNc1nc[nH]c1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N6/c1-2-3-4-5-15-8-7(16-6-17-8)9-18-10(20-19-9)11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyIMXCKEIEXJPZSH-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.82
Rot. Bonds6

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

N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine (PubChem CID 135984694) has the molecular formula C11H15F3N6 and a molecular weight of 288.28 g/mol. Its IUPAC name is N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine.

Molecular Properties

Compound NameN-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine
PubChem CID135984694
Molecular FormulaC11H15F3N6
Molecular Weight288.28 g/mol
Exact Mass288.13
IUPAC NameN-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine
SMILESCCCCCNc1nc[nH]c1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N6/c1-2-3-4-5-15-8-7(16-6-17-8)9-18-10(20-19-9)11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyIMXCKEIEXJPZSH-UHFFFAOYSA-N
XLogP2.82
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine?
The IUPAC name of N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine (CID 135984694) is N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine.
What is the SMILES notation for N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine?
The canonical SMILES for N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine is CCCCCNc1nc[nH]c1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine?
The InChIKey is IMXCKEIEXJPZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6/c1-2-3-4-5-15-8-7(16-6-17-8)9-18-10(20-19-9)11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine?
N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine has a molecular weight of 288.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-imidazol-4-amine is sourced from PubChem (CID 135984694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).