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

C11H11N5O3 — CID 55115245

IUPAC3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCc2cccc3c2OCO3)n1
InChIInChI=1S/C11H11N5O3/c12-11-14-9(15-16-11)10(17)13-4-6-2-1-3-7-8(6)19-5-18-7/h1-3H,4-5H2,(H,13,17)(H3,12,14,15,16)
InChIKeyVFOILUBBEOHQGT-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.05
Rot. Bonds3

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

3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55115245) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID55115245
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCc2cccc3c2OCO3)n1
InChIInChI=1S/C11H11N5O3/c12-11-14-9(15-16-11)10(17)13-4-6-2-1-3-7-8(6)19-5-18-7/h1-3H,4-5H2,(H,13,17)(H3,12,14,15,16)
InChIKeyVFOILUBBEOHQGT-UHFFFAOYSA-N
XLogP0.05
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
CID 107794291
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
1-amino-N-(1,3-benzodioxol-4-ylmethyl)cyclopentane-1-carboxamide
CID 61212288
2-hydroxyethyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 79348889
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80711178
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
CID 61327324
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (CID 55115245) is 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCc2cccc3c2OCO3)n1.
What is the InChIKey of 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VFOILUBBEOHQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c12-11-14-9(15-16-11)10(17)13-4-6-2-1-3-7-8(6)19-5-18-7/h1-3H,4-5H2,(H,13,17)(H3,12,14,15,16).
What are the key properties of 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55115245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).