3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine

C8H16N4 — CID 82512111

IUPAC3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine
SMILESCC(C)c1nncn1CCCN
InChIInChI=1S/C8H16N4/c1-7(2)8-11-10-6-12(8)5-3-4-9/h6-7H,3-5,9H2,1-2H3
InChIKeyDECHBBQIKROYTO-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.75
Rot. Bonds4

About 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine

3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine (PubChem CID 82512111) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine
PubChem CID82512111
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine
SMILESCC(C)c1nncn1CCCN
InChIInChI=1S/C8H16N4/c1-7(2)8-11-10-6-12(8)5-3-4-9/h6-7H,3-5,9H2,1-2H3
InChIKeyDECHBBQIKROYTO-UHFFFAOYSA-N
XLogP0.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine?
The IUPAC name of 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine (CID 82512111) is 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine.
What is the SMILES notation for 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine?
The canonical SMILES for 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine is CC(C)c1nncn1CCCN.
What is the InChIKey of 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine?
The InChIKey is DECHBBQIKROYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-7(2)8-11-10-6-12(8)5-3-4-9/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine?
3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine has a molecular weight of 168.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-1,2,4-triazol-4-yl)propan-1-amine is sourced from PubChem (CID 82512111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).