methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate

C20H14ClF7N4O2 — CID 129138246

IUPACmethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1Cl
InChIInChI=1S/C20H14ClF7N4O2/c1-9-4-12(18(22,19(23,24)25)20(26,27)28)5-10(2)15(9)32-8-14(30-31-32)11-6-13(17(33)34-3)16(21)29-7-11/h4-8H,1-3H3
InChIKeyYEFPAQQQEBOIGL-UHFFFAOYSA-N
MW510.80 g/mol
LogP5.68
Rot. Bonds4

About methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate

methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate (PubChem CID 129138246) has the molecular formula C20H14ClF7N4O2 and a molecular weight of 510.80 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate
PubChem CID129138246
Molecular FormulaC20H14ClF7N4O2
Molecular Weight510.80 g/mol
Exact Mass510.07
IUPAC Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1Cl
InChIInChI=1S/C20H14ClF7N4O2/c1-9-4-12(18(22,19(23,24)25)20(26,27)28)5-10(2)15(9)32-8-14(30-31-32)11-6-13(17(33)34-3)16(21)29-7-11/h4-8H,1-3H3
InChIKeyYEFPAQQQEBOIGL-UHFFFAOYSA-N
XLogP5.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 55.68
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate (CID 129138246) is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate?
The InChIKey is YEFPAQQQEBOIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF7N4O2/c1-9-4-12(18(22,19(23,24)25)20(26,27)28)5-10(2)15(9)32-8-14(30-31-32)11-6-13(17(33)34-3)16(21)29-7-11/h4-8H,1-3H3.
What are the key properties of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate?
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate has a molecular weight of 510.80 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 129138246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).