N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide

C12H14N4O4 — CID 112729770

IUPACN-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2cn[nH]n2)cc(OC)c1OC
InChIInChI=1S/C12H14N4O4/c1-18-9-4-7(5-10(19-2)11(9)20-3)14-12(17)8-6-13-16-15-8/h4-6H,1-3H3,(H,14,17)(H,13,15,16)
InChIKeyFKOSKQVMICSSPW-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.08
Rot. Bonds5

About N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide

N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 112729770) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide
PubChem CID112729770
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2cn[nH]n2)cc(OC)c1OC
InChIInChI=1S/C12H14N4O4/c1-18-9-4-7(5-10(19-2)11(9)20-3)14-12(17)8-6-13-16-15-8/h4-6H,1-3H3,(H,14,17)(H,13,15,16)
InChIKeyFKOSKQVMICSSPW-UHFFFAOYSA-N
XLogP1.08
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide (CID 112729770) is N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide is COc1cc(NC(=O)c2cn[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is FKOSKQVMICSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-18-9-4-7(5-10(19-2)11(9)20-3)14-12(17)8-6-13-16-15-8/h4-6H,1-3H3,(H,14,17)(H,13,15,16).
What are the key properties of N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide?
N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 112729770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).