1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

C22H14F6N6O2 — CID 162672821

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H14F6N6O2/c1-11-18(20(36)32-29-10-12-5-7-13(35)8-6-12)31-33-34(11)16-9-17(22(26,27)28)30-19-14(16)3-2-4-15(19)21(23,24)25/h2-10,35H,1H3,(H,32,36)/b29-10+
InChIKeyUSYIDYSTWFQUHO-VYVUJPJFSA-N
MW508.38 g/mol
LogP4.63
Rot. Bonds4

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 162672821) has the molecular formula C22H14F6N6O2 and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID162672821
Molecular FormulaC22H14F6N6O2
Molecular Weight508.38 g/mol
Exact Mass508.11
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H14F6N6O2/c1-11-18(20(36)32-29-10-12-5-7-13(35)8-6-12)31-33-34(11)16-9-17(22(26,27)28)30-19-14(16)3-2-4-15(19)21(23,24)25/h2-10,35H,1H3,(H,32,36)/b29-10+
InChIKeyUSYIDYSTWFQUHO-VYVUJPJFSA-N
XLogP4.63
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 162672821) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is USYIDYSTWFQUHO-VYVUJPJFSA-N. The full InChI is InChI=1S/C22H14F6N6O2/c1-11-18(20(36)32-29-10-12-5-7-13(35)8-6-12)31-33-34(11)16-9-17(22(26,27)28)30-19-14(16)3-2-4-15(19)21(23,24)25/h2-10,35H,1H3,(H,32,36)/b29-10+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 508.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162672821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).