N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide

C12H12N4O3 — CID 110691382

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N4O3/c1-16-14-6-9(15-16)12(17)13-5-8-2-3-10-11(4-8)19-7-18-10/h2-4,6H,5,7H2,1H3,(H,13,17)
InChIKeyRQHNFVFHNQGEIJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.47
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide (PubChem CID 110691382) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
PubChem CID110691382
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N4O3/c1-16-14-6-9(15-16)12(17)13-5-8-2-3-10-11(4-8)19-7-18-10/h2-4,6H,5,7H2,1H3,(H,13,17)
InChIKeyRQHNFVFHNQGEIJ-UHFFFAOYSA-N
XLogP0.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 110851790
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-6-(diethylamino)pyridazine-3-carboxamide
CID 109120436
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167909
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide (CID 110691382) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide is Cn1ncc(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide?
The InChIKey is RQHNFVFHNQGEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16-14-6-9(15-16)12(17)13-5-8-2-3-10-11(4-8)19-7-18-10/h2-4,6H,5,7H2,1H3,(H,13,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide is sourced from PubChem (CID 110691382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).