N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine

C9H18N4 — CID 62563995

IUPACN-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine
SMILESCCCC(C)NCCn1cncn1
InChIInChI=1S/C9H18N4/c1-3-4-9(2)11-5-6-13-8-10-7-12-13/h7-9,11H,3-6H2,1-2H3
InChIKeySVLUHMCISYFUDF-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.06
Rot. Bonds6

About N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine

N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine (PubChem CID 62563995) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine
PubChem CID62563995
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC NameN-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine
SMILESCCCC(C)NCCn1cncn1
InChIInChI=1S/C9H18N4/c1-3-4-9(2)11-5-6-13-8-10-7-12-13/h7-9,11H,3-6H2,1-2H3
InChIKeySVLUHMCISYFUDF-UHFFFAOYSA-N
XLogP1.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine (CID 62563995) is N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine is CCCC(C)NCCn1cncn1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine?
The InChIKey is SVLUHMCISYFUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-4-9(2)11-5-6-13-8-10-7-12-13/h7-9,11H,3-6H2,1-2H3.
What are the key properties of N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine?
N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine has a molecular weight of 182.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine is sourced from PubChem (CID 62563995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).