methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate

C18H12F6N4O2 — CID 87705291

IUPACmethyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1-c1cccnc1
InChIInChI=1S/C18H12F6N4O2/c1-30-16(29)14-15(10-3-2-6-25-8-10)28(27-26-14)9-11-7-12(17(19,20)21)4-5-13(11)18(22,23)24/h2-8H,9H2,1H3
InChIKeyQNEXNWNUWHLZRQ-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.21
Rot. Bonds4

About methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate

methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate (PubChem CID 87705291) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate
PubChem CID87705291
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Namemethyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1-c1cccnc1
InChIInChI=1S/C18H12F6N4O2/c1-30-16(29)14-15(10-3-2-6-25-8-10)28(27-26-14)9-11-7-12(17(19,20)21)4-5-13(11)18(22,23)24/h2-8H,9H2,1H3
InChIKeyQNEXNWNUWHLZRQ-UHFFFAOYSA-N
XLogP4.21
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate (CID 87705291) is methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1-c1cccnc1.
What is the InChIKey of methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate?
The InChIKey is QNEXNWNUWHLZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c1-30-16(29)14-15(10-3-2-6-25-8-10)28(27-26-14)9-11-7-12(17(19,20)21)4-5-13(11)18(22,23)24/h2-8H,9H2,1H3.
What are the key properties of methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate?
methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate has a molecular weight of 430.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate is sourced from PubChem (CID 87705291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).