2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide

C16H15N5 — CID 24698268

IUPAC2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H15N5/c17-16(18)15-4-2-1-3-14(15)13-7-5-12(6-8-13)9-21-11-19-10-20-21/h1-8,10-11H,9H2,(H3,17,18)
InChIKeyICNXAGNYWUNBEM-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.28
Rot. Bonds4

About 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide

2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide (PubChem CID 24698268) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide
PubChem CID24698268
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H15N5/c17-16(18)15-4-2-1-3-14(15)13-7-5-12(6-8-13)9-21-11-19-10-20-21/h1-8,10-11H,9H2,(H3,17,18)
InChIKeyICNXAGNYWUNBEM-UHFFFAOYSA-N
XLogP2.28
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Letrozole
CID 3902
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 23585571
4-Phenyl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585567
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 45141157
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3,4''-dicarbonitrile
CID 45141365
4-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 46228644
6-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 46228668
1-[(Z)-2,3-diphenylprop-2-enyl]-1,2,4-triazole
CID 91983064
1-Benzhydryl-1,2,4-triazole
CID 3361302
1-benzyl-1H-1,2,4-triazol-5-amine
CID 286341
4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile
CID 15079869

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide?
The IUPAC name of 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide (CID 24698268) is 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1-c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide?
The InChIKey is ICNXAGNYWUNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-16(18)15-4-2-1-3-14(15)13-7-5-12(6-8-13)9-21-11-19-10-20-21/h1-8,10-11H,9H2,(H3,17,18).
What are the key properties of 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide?
2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide has a molecular weight of 277.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 24698268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).