5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine

C13H16F2N4 — CID 82569314

IUPAC5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C13H16F2N4/c14-10-6-5-9(8-11(10)15)13-17-12(18-19-13)4-2-1-3-7-16/h5-6,8H,1-4,7,16H2,(H,17,18,19)
InChIKeyMXLPCZCXBMLNEX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.42
Rot. Bonds6

About 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine

5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine (PubChem CID 82569314) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
PubChem CID82569314
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C13H16F2N4/c14-10-6-5-9(8-11(10)15)13-17-12(18-19-13)4-2-1-3-7-16/h5-6,8H,1-4,7,16H2,(H,17,18,19)
InChIKeyMXLPCZCXBMLNEX-UHFFFAOYSA-N
XLogP2.42
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.42
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 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The IUPAC name of 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine (CID 82569314) is 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine is NCCCCCc1nc(-c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The InChIKey is MXLPCZCXBMLNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c14-10-6-5-9(8-11(10)15)13-17-12(18-19-13)4-2-1-3-7-16/h5-6,8H,1-4,7,16H2,(H,17,18,19).
What are the key properties of 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine has a molecular weight of 266.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine is sourced from PubChem (CID 82569314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).