3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine

C16H17N5O2 — CID 56595430

IUPAC3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C16H17N5O2/c1-22-13-9-8-11(10-14(13)23-2)18-16-19-15(17)21(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,17,18,19,20)
InChIKeyFISHPRGCSGTDKZ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.61
Rot. Bonds5

About 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine

3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 56595430) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID56595430
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C16H17N5O2/c1-22-13-9-8-11(10-14(13)23-2)18-16-19-15(17)21(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,17,18,19,20)
InChIKeyFISHPRGCSGTDKZ-UHFFFAOYSA-N
XLogP2.61
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine (CID 56595430) is 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2nc(N)n(-c3ccccc3)n2)cc1OC.
What is the InChIKey of 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is FISHPRGCSGTDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-22-13-9-8-11(10-14(13)23-2)18-16-19-15(17)21(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,17,18,19,20).
What are the key properties of 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 311.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).