[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate

C19H14ClN5O3 — CID 8601770

IUPAC[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H14ClN5O3/c1-12-17(23-25(22-12)15-8-3-2-4-9-15)19(26)27-11-16-21-18(24-28-16)13-6-5-7-14(20)10-13/h2-10H,11H2,1H3
InChIKeyPSMVTLKAIXSFMW-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.64
Rot. Bonds5

About [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 8601770) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID8601770
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H14ClN5O3/c1-12-17(23-25(22-12)15-8-3-2-4-9-15)19(26)27-11-16-21-18(24-28-16)13-6-5-7-14(20)10-13/h2-10H,11H2,1H3
InChIKeyPSMVTLKAIXSFMW-UHFFFAOYSA-N
XLogP3.64
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-pyrazol-1-ylbenzoate
CID 8601611
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 18199087
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842998
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649299

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate (CID 8601770) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate is Cc1nn(-c2ccccc2)nc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is PSMVTLKAIXSFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c1-12-17(23-25(22-12)15-8-3-2-4-9-15)19(26)27-11-16-21-18(24-28-16)13-6-5-7-14(20)10-13/h2-10H,11H2,1H3.
What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate?
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 395.81 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 8601770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).