5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one

C17H15FN8O — CID 135658427

IUPAC5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccc(F)cc2)nn1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C17H15FN8O/c18-12-6-8-13(9-7-12)19-10-15-20-17(27)25(22-15)11-16-21-23-24-26(16)14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,20,22,27)
InChIKeyVYEQRBSBKQJPMF-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.35
Rot. Bonds6

About 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one

5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 135658427) has the molecular formula C17H15FN8O and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID135658427
Molecular FormulaC17H15FN8O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccc(F)cc2)nn1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C17H15FN8O/c18-12-6-8-13(9-7-12)19-10-15-20-17(27)25(22-15)11-16-21-23-24-26(16)14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,20,22,27)
InChIKeyVYEQRBSBKQJPMF-UHFFFAOYSA-N
XLogP1.35
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 135658647
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658227
5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658314
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658218
4-fluoro-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]aniline
CID 66539007
5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 135632315
5-(imidazol-1-ylmethyl)-1-phenyltetrazole
CID 36795770
N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
CID 62736275
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
2-(difluoromethoxy)-5-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 75380226
N-methyl-4-[(1-phenyltetrazol-5-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 60535540

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one (CID 135658427) is 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(CNc2ccc(F)cc2)nn1Cc1nnnn1-c1ccccc1.
What is the InChIKey of 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is VYEQRBSBKQJPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8O/c18-12-6-8-13(9-7-12)19-10-15-20-17(27)25(22-15)11-16-21-23-24-26(16)14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,20,22,27).
What are the key properties of 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one?
5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 366.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).