4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

C16H13N5 — CID 163713823

IUPAC4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(N)cc2)n2cncn2)cc1
InChIInChI=1S/C16H13N5/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(18)8-6-14/h1-8,10-11,16H,18H2
InChIKeyKLOLZZVYEZZDGK-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.37
Rot. Bonds3

About 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 163713823) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID163713823
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(N)cc2)n2cncn2)cc1
InChIInChI=1S/C16H13N5/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(18)8-6-14/h1-8,10-11,16H,18H2
InChIKeyKLOLZZVYEZZDGK-UHFFFAOYSA-N
XLogP2.37
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (CID 163713823) is 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(N)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is KLOLZZVYEZZDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(18)8-6-14/h1-8,10-11,16H,18H2.
What are the key properties of 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 163713823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).