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

C9H17N5O — CID 62793340

IUPAC3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)CCN(C)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H17N5O/c1-6(2)4-5-14(3)8(15)7-11-9(10)13-12-7/h6H,4-5H2,1-3H3,(H3,10,11,12,13)
InChIKeyPVPXPBJBSJPUOT-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.50
Rot. Bonds4

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

3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62793340) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62793340
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)CCN(C)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H17N5O/c1-6(2)4-5-14(3)8(15)7-11-9(10)13-12-7/h6H,4-5H2,1-3H3,(H3,10,11,12,13)
InChIKeyPVPXPBJBSJPUOT-UHFFFAOYSA-N
XLogP0.50
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide (CID 62793340) is 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide is CC(C)CCN(C)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is PVPXPBJBSJPUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-6(2)4-5-14(3)8(15)7-11-9(10)13-12-7/h6H,4-5H2,1-3H3,(H3,10,11,12,13).
What are the key properties of 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 211.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62793340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).