methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate

C16H12ClN3O2 — CID 176827252

IUPACmethyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H12ClN3O2/c1-22-16(21)12-4-2-10(3-5-12)14-18-15(20-19-14)11-6-8-13(17)9-7-11/h2-9H,1H3,(H,18,19,20)
InChIKeyHSWSOOAUURTHFU-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.58
Rot. Bonds3

About methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate

methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate (PubChem CID 176827252) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate
PubChem CID176827252
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Namemethyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H12ClN3O2/c1-22-16(21)12-4-2-10(3-5-12)14-18-15(20-19-14)11-6-8-13(17)9-7-11/h2-9H,1H3,(H,18,19,20)
InChIKeyHSWSOOAUURTHFU-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
3-(4-bromophenyl)-5-(4-chlorophenyl)-1H-1,2,4-triazole
CID 141477531
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149414
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 154749823
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17246108

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate (CID 176827252) is methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate is COC(=O)c1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate?
The InChIKey is HSWSOOAUURTHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-22-16(21)12-4-2-10(3-5-12)14-18-15(20-19-14)11-6-8-13(17)9-7-11/h2-9H,1H3,(H,18,19,20).
What are the key properties of methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate?
methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate has a molecular weight of 313.74 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 176827252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).