N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide

C17H17N5O3 — CID 662026

IUPACN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H17N5O3/c1-24-13-9-8-11(10-14(13)25-2)15(23)19-17-20-16(18)22(21-17)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,18,19,20,21,23)
InChIKeyOMISMCYZBFIOJV-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.12
Rot. Bonds5

About N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide

N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide (PubChem CID 662026) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide
PubChem CID662026
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H17N5O3/c1-24-13-9-8-11(10-14(13)25-2)15(23)19-17-20-16(18)22(21-17)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,18,19,20,21,23)
InChIKeyOMISMCYZBFIOJV-UHFFFAOYSA-N
XLogP2.12
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide (CID 662026) is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1OC.
What is the InChIKey of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide?
The InChIKey is OMISMCYZBFIOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-24-13-9-8-11(10-14(13)25-2)15(23)19-17-20-16(18)22(21-17)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,18,19,20,21,23).
What are the key properties of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide?
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide has a molecular weight of 339.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 662026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).