(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C20H13ClFN3O2S — CID 18281820

IUPAC(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C20H13ClFN3O2S/c1-12-7-8-15(21)16(10-12)27-20(26)18-23-19(17-6-3-9-28-17)25(24-18)14-5-2-4-13(22)11-14/h2-11H,1H3
InChIKeyGGWZHNMHOFBWBP-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.32
Rot. Bonds4

About (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 18281820) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID18281820
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC Name(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C20H13ClFN3O2S/c1-12-7-8-15(21)16(10-12)27-20(26)18-23-19(17-6-3-9-28-17)25(24-18)14-5-2-4-13(22)11-14/h2-11H,1H3
InChIKeyGGWZHNMHOFBWBP-UHFFFAOYSA-N
XLogP5.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55513033
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
1-(3-fluorophenyl)-N-methyl-N-piperidin-4-yl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119442904
1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 52553435
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31844633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55514025

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 18281820) is (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is Cc1ccc(Cl)c(OC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is GGWZHNMHOFBWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c1-12-7-8-15(21)16(10-12)27-20(26)18-23-19(17-6-3-9-28-17)25(24-18)14-5-2-4-13(22)11-14/h2-11H,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18281820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).