3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one

C15H14N4O — CID 102655299

IUPAC3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESNc1cccc(Cc2n[nH]c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C15H14N4O/c16-12-6-4-5-11(9-12)10-14-17-18-15(20)19(14)13-7-2-1-3-8-13/h1-9H,10,16H2,(H,18,20)
InChIKeyDDZGHVYWCPKFII-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.73
Rot. Bonds3

About 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 102655299) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID102655299
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESNc1cccc(Cc2n[nH]c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C15H14N4O/c16-12-6-4-5-11(9-12)10-14-17-18-15(20)19(14)13-7-2-1-3-8-13/h1-9H,10,16H2,(H,18,20)
InChIKeyDDZGHVYWCPKFII-UHFFFAOYSA-N
XLogP1.73
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 166452090
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139238180
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 81488448
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919
2-benzyl-6-methyl-3-phenylpyrimidin-4-one
CID 13280786
N-[(3-aminophenyl)methyl]-1-phenyltetrazol-5-amine
CID 62500427
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 102655299) is 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one is Nc1cccc(Cc2n[nH]c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is DDZGHVYWCPKFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-12-6-4-5-11(9-12)10-14-17-18-15(20)19(14)13-7-2-1-3-8-13/h1-9H,10,16H2,(H,18,20).
What are the key properties of 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 266.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).