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

C16H16N6 — CID 91699453

IUPACN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide
SMILESNc1nc(N/C=N/Cc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C16H16N6/c17-15-20-16(21-22(15)14-9-5-2-6-10-14)19-12-18-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H3,17,18,19,20,21)
InChIKeyDANASBYUAWUUAP-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.49
Rot. Bonds5

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

N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide (PubChem CID 91699453) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide.

Molecular Properties

Compound NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide
PubChem CID91699453
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide
SMILESNc1nc(N/C=N/Cc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C16H16N6/c17-15-20-16(21-22(15)14-9-5-2-6-10-14)19-12-18-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H3,17,18,19,20,21)
InChIKeyDANASBYUAWUUAP-UHFFFAOYSA-N
XLogP2.49
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide?
The IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide (CID 91699453) is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide.
What is the SMILES notation for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide?
The canonical SMILES for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide is Nc1nc(N/C=N/Cc2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide?
The InChIKey is DANASBYUAWUUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c17-15-20-16(21-22(15)14-9-5-2-6-10-14)19-12-18-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H3,17,18,19,20,21).
What are the key properties of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide?
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide has a molecular weight of 292.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide is sourced from PubChem (CID 91699453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).