5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide

C8H14N4O — CID 90351404

IUPAC5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)CCc1nc(C(N)=O)n[nH]1
InChIInChI=1S/C8H14N4O/c1-5(2)3-4-6-10-8(7(9)13)12-11-6/h5H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12)
InChIKeyAWWDYYXOIWYOAJ-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.49
Rot. Bonds4

About 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide

5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 90351404) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID90351404
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)CCc1nc(C(N)=O)n[nH]1
InChIInChI=1S/C8H14N4O/c1-5(2)3-4-6-10-8(7(9)13)12-11-6/h5H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12)
InChIKeyAWWDYYXOIWYOAJ-UHFFFAOYSA-N
XLogP0.49
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide (CID 90351404) is 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide is CC(C)CCc1nc(C(N)=O)n[nH]1.
What is the InChIKey of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is AWWDYYXOIWYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-5(2)3-4-6-10-8(7(9)13)12-11-6/h5H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12).
What are the key properties of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide?
5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 182.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90351404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).