(1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate

C17H16F3N5O2 — CID 24671276

IUPAC(1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cnc2ccccc2c1C(F)(F)F
InChIInChI=1S/C17H16F3N5O2/c1-2-3-8-25-14(22-23-24-25)10-27-16(26)12-9-21-13-7-5-4-6-11(13)15(12)17(18,19)20/h4-7,9H,2-3,8,10H2,1H3
InChIKeyKIJGLMDTPQOADJ-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.40
Rot. Bonds6

About (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate

(1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 24671276) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID24671276
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name(1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cnc2ccccc2c1C(F)(F)F
InChIInChI=1S/C17H16F3N5O2/c1-2-3-8-25-14(22-23-24-25)10-27-16(26)12-9-21-13-7-5-4-6-11(13)15(12)17(18,19)20/h4-7,9H,2-3,8,10H2,1H3
InChIKeyKIJGLMDTPQOADJ-UHFFFAOYSA-N
XLogP3.40
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate (CID 24671276) is (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate is CCCCn1nnnc1COC(=O)c1cnc2ccccc2c1C(F)(F)F.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is KIJGLMDTPQOADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-2-3-8-25-14(22-23-24-25)10-27-16(26)12-9-21-13-7-5-4-6-11(13)15(12)17(18,19)20/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
(1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 379.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 4-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 24671276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).