N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide

C11H10N4O4 — CID 83092289

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H10N4O4/c1-17-11-13-10(14-15-11)12-9(16)6-2-3-7-8(4-6)19-5-18-7/h2-4H,5H2,1H3,(H2,12,13,14,15,16)
InChIKeyPRLUHLQCAWSACI-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.79
Rot. Bonds3

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 83092289) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID83092289
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H10N4O4/c1-17-11-13-10(14-15-11)12-9(16)6-2-3-7-8(4-6)19-5-18-7/h2-4H,5H2,1H3,(H2,12,13,14,15,16)
InChIKeyPRLUHLQCAWSACI-UHFFFAOYSA-N
XLogP0.79
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 83090269
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,4-dimethylbenzamide
CID 83092656
4-(acetamidomethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83090297
N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407
4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 112631345
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
2,5-dihydroxy-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 107724991
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
N-(5-phenyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 35532209
N-(2-methyltetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 959481

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide (CID 83092289) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide is COc1n[nH]c(NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PRLUHLQCAWSACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-17-11-13-10(14-15-11)12-9(16)6-2-3-7-8(4-6)19-5-18-7/h2-4H,5H2,1H3,(H2,12,13,14,15,16).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 262.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 83092289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).