N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine

C9H18N4 — CID 62447180

IUPACN-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine
SMILESCCC(CNC(C)C)n1cncn1
InChIInChI=1S/C9H18N4/c1-4-9(5-11-8(2)3)13-7-10-6-12-13/h6-9,11H,4-5H2,1-3H3
InChIKeyIKPKMIOOUDCYAE-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.23
Rot. Bonds5

About N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine

N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine (PubChem CID 62447180) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine
PubChem CID62447180
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC NameN-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine
SMILESCCC(CNC(C)C)n1cncn1
InChIInChI=1S/C9H18N4/c1-4-9(5-11-8(2)3)13-7-10-6-12-13/h6-9,11H,4-5H2,1-3H3
InChIKeyIKPKMIOOUDCYAE-UHFFFAOYSA-N
XLogP1.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine?
The IUPAC name of N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine (CID 62447180) is N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine.
What is the SMILES notation for N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine?
The canonical SMILES for N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine is CCC(CNC(C)C)n1cncn1.
What is the InChIKey of N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine?
The InChIKey is IKPKMIOOUDCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-9(5-11-8(2)3)13-7-10-6-12-13/h6-9,11H,4-5H2,1-3H3.
What are the key properties of N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine?
N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine is sourced from PubChem (CID 62447180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).