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

C9H15N5O2 — CID 62793022

IUPAC3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCN(CC1CCCO1)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H15N5O2/c1-14(5-6-3-2-4-16-6)8(15)7-11-9(10)13-12-7/h6H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeyYWUPXOXAPJLHHG-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.36
Rot. Bonds3

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

3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62793022) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62793022
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCN(CC1CCCO1)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H15N5O2/c1-14(5-6-3-2-4-16-6)8(15)7-11-9(10)13-12-7/h6H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeyYWUPXOXAPJLHHG-UHFFFAOYSA-N
XLogP-0.36
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (CID 62793022) is 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is CN(CC1CCCO1)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YWUPXOXAPJLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-14(5-6-3-2-4-16-6)8(15)7-11-9(10)13-12-7/h6H,2-5H2,1H3,(H3,10,11,12,13).
What are the key properties of 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 225.25 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62793022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).