3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide

C8H15N5O2 — CID 64604447

IUPAC3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOCCC(C)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H15N5O2/c1-5(3-4-15-2)10-7(14)6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyGOWLKKYYBKUQQW-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.46
Rot. Bonds5

About 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 64604447) has the molecular formula C8H15N5O2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID64604447
Molecular FormulaC8H15N5O2
Molecular Weight213.24 g/mol
Exact Mass213.12
IUPAC Name3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOCCC(C)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H15N5O2/c1-5(3-4-15-2)10-7(14)6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyGOWLKKYYBKUQQW-UHFFFAOYSA-N
XLogP-0.46
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 64604447) is 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide is COCCC(C)NC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GOWLKKYYBKUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2/c1-5(3-4-15-2)10-7(14)6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13).
What are the key properties of 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 213.24 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 64604447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).