1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine

C9H18N4 — CID 61277333

IUPAC1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
SMILESCCc1nc(C(N)CC(C)C)n[nH]1
InChIInChI=1S/C9H18N4/c1-4-8-11-9(13-12-8)7(10)5-6(2)3/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyWDYRHTSPTOMITM-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.41
Rot. Bonds4

About 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine

1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine (PubChem CID 61277333) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
PubChem CID61277333
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
SMILESCCc1nc(C(N)CC(C)C)n[nH]1
InChIInChI=1S/C9H18N4/c1-4-8-11-9(13-12-8)7(10)5-6(2)3/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyWDYRHTSPTOMITM-UHFFFAOYSA-N
XLogP1.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine (CID 61277333) is 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine is CCc1nc(C(N)CC(C)C)n[nH]1.
What is the InChIKey of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
The InChIKey is WDYRHTSPTOMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-8-11-9(13-12-8)7(10)5-6(2)3/h6-7H,4-5,10H2,1-3H3,(H,11,12,13).
What are the key properties of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine?
1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 61277333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).