[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone

C19H12ClN5O4 — CID 138858320

IUPAC[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C19H12ClN5O4/c1-11-17(18(22-29-11)12-2-4-13(20)5-3-12)19(26)16-10-24(23-21-16)14-6-8-15(9-7-14)25(27)28/h2-10H,1H3
InChIKeyMNEUKSGDIOMIDI-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.02
Rot. Bonds5

About [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone

[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone (PubChem CID 138858320) has the molecular formula C19H12ClN5O4 and a molecular weight of 409.79 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone
PubChem CID138858320
Molecular FormulaC19H12ClN5O4
Molecular Weight409.79 g/mol
Exact Mass409.06
IUPAC Name[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C19H12ClN5O4/c1-11-17(18(22-29-11)12-2-4-13(20)5-3-12)19(26)16-10-24(23-21-16)14-6-8-15(9-7-14)25(27)28/h2-10H,1H3
InChIKeyMNEUKSGDIOMIDI-UHFFFAOYSA-N
XLogP4.02
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.02
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-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 71669801
[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 52734658
ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627503
[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[1-(4-chlorophenyl)triazol-4-yl]methanone
CID 155523851
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
1-(4-methylphenyl)triazole-4-carbonyl chloride
CID 71320958
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86968529
3-(3,4-difluorophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole
CID 23725483
4-(4-fluorophenyl)-5-methyl-3-(4-nitrophenyl)-1,2-oxazole
CID 155538929
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 46232569
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
CID 82371567

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone (CID 138858320) is [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone is Cc1onc(-c2ccc(Cl)cc2)c1C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is MNEUKSGDIOMIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O4/c1-11-17(18(22-29-11)12-2-4-13(20)5-3-12)19(26)16-10-24(23-21-16)14-6-8-15(9-7-14)25(27)28/h2-10H,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone?
[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 409.79 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 138858320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).