1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine

C9H18N4 — CID 24702689

IUPAC1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
SMILESCCn1cnnc1C(N)CC(C)C
InChIInChI=1S/C9H18N4/c1-4-13-6-11-12-9(13)8(10)5-7(2)3/h6-8H,4-5,10H2,1-3H3
InChIKeyYIBRFJHHSDCGQF-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.34
Rot. Bonds4

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

1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine (PubChem CID 24702689) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
PubChem CID24702689
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
SMILESCCn1cnnc1C(N)CC(C)C
InChIInChI=1S/C9H18N4/c1-4-13-6-11-12-9(13)8(10)5-7(2)3/h6-8H,4-5,10H2,1-3H3
InChIKeyYIBRFJHHSDCGQF-UHFFFAOYSA-N
XLogP1.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine (CID 24702689) is 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine is CCn1cnnc1C(N)CC(C)C.
What is the InChIKey of 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
The InChIKey is YIBRFJHHSDCGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-13-6-11-12-9(13)8(10)5-7(2)3/h6-8H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 24702689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).