propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate

C18H14ClF3N4O2 — CID 139226300

IUPACpropan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)nc1
InChIInChI=1S/C18H14ClF3N4O2/c1-10(2)28-17(27)15-16(11-6-7-14(19)23-9-11)26(25-24-15)13-5-3-4-12(8-13)18(20,21)22/h3-10H,1-2H3
InChIKeyHEKXRCIIBNZOOK-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.57
Rot. Bonds4

About propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate

propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate (PubChem CID 139226300) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
PubChem CID139226300
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Namepropan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)nc1
InChIInChI=1S/C18H14ClF3N4O2/c1-10(2)28-17(27)15-16(11-6-7-14(19)23-9-11)26(25-24-15)13-5-3-4-12(8-13)18(20,21)22/h3-10H,1-2H3
InChIKeyHEKXRCIIBNZOOK-UHFFFAOYSA-N
XLogP4.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-5-methylphenyl)-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 53193026
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 53335515
[1-[[4-(Trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl pyridine-3-carboxylate
CID 156017793
Ethyl 3-(6-chloro-3-pyridinyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 125510957
Ethyl 1-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate
CID 139226280
Ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate
CID 139226281
Ethyl 5-(6-chloro-3-pyridinyl)-1-(2,4-difluorophenyl)triazole-4-carboxylate
CID 139226288
Ethyl 5-(6-chloro-3-pyridinyl)-3-(2,4-difluorophenyl)triazole-4-carboxylate
CID 139226289
Ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 139226296
Ethyl 5-(6-chloro-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 139226297
Propan-2-yl 5-(6-chloro-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 139226301
1-(3-chlorophenyl)-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 45031003

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate (CID 139226300) is propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate is CC(C)OC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)nc1.
What is the InChIKey of propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The InChIKey is HEKXRCIIBNZOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-10(2)28-17(27)15-16(11-6-7-14(19)23-9-11)26(25-24-15)13-5-3-4-12(8-13)18(20,21)22/h3-10H,1-2H3.
What are the key properties of propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate has a molecular weight of 410.78 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 139226300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).