5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one

C18H13N5O3S — CID 56849928

IUPAC5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H13N5O3S/c1-12-20-22(14-5-3-2-4-6-14)18(24)21(12)17-19-16(11-27-17)13-7-9-15(10-8-13)23(25)26/h2-11H,1H3
InChIKeyUBDHIHFUTIJTCE-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.36
Rot. Bonds4

About 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one

5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one (PubChem CID 56849928) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
PubChem CID56849928
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H13N5O3S/c1-12-20-22(14-5-3-2-4-6-14)18(24)21(12)17-19-16(11-27-17)13-7-9-15(10-8-13)23(25)26/h2-11H,1H3
InChIKeyUBDHIHFUTIJTCE-UHFFFAOYSA-N
XLogP3.36
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
CID 102358360
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
CID 51133534
tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate
CID 139176827
(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
CID 777785
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097271
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 99647707
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 2922172
5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
CID 6801122
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one (CID 56849928) is 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2)c(=O)n1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is UBDHIHFUTIJTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-12-20-22(14-5-3-2-4-6-14)18(24)21(12)17-19-16(11-27-17)13-7-9-15(10-8-13)23(25)26/h2-11H,1H3.
What are the key properties of 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one?
5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one has a molecular weight of 379.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56849928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).