1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine

C12H11N7 — CID 171661508

IUPAC1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine
SMILESC(=Nc1n[nH]c(Cn2cncn2)n1)c1ccccc1
InChIInChI=1S/C12H11N7/c1-2-4-10(5-3-1)6-14-12-16-11(17-18-12)7-19-9-13-8-15-19/h1-6,8-9H,7H2,(H,16,17,18)
InChIKeyAMMQGCSDFQQCOQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.20
Rot. Bonds4

About 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine

1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine (PubChem CID 171661508) has the molecular formula C12H11N7 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine.

Molecular Properties

Compound Name1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine
PubChem CID171661508
Molecular FormulaC12H11N7
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine
SMILESC(=Nc1n[nH]c(Cn2cncn2)n1)c1ccccc1
InChIInChI=1S/C12H11N7/c1-2-4-10(5-3-1)6-14-12-16-11(17-18-12)7-19-9-13-8-15-19/h1-6,8-9H,7H2,(H,16,17,18)
InChIKeyAMMQGCSDFQQCOQ-UHFFFAOYSA-N
XLogP1.20
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine?
The IUPAC name of 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine (CID 171661508) is 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine.
What is the SMILES notation for 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine?
The canonical SMILES for 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine is C(=Nc1n[nH]c(Cn2cncn2)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine?
The InChIKey is AMMQGCSDFQQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7/c1-2-4-10(5-3-1)6-14-12-16-11(17-18-12)7-19-9-13-8-15-19/h1-6,8-9H,7H2,(H,16,17,18).
What are the key properties of 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine?
1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine has a molecular weight of 253.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine is sourced from PubChem (CID 171661508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).