3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile

C17H12F3N5O2 — CID 47060394

IUPAC3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N5O2/c1-26-15-8-11(9-21)2-7-14(15)27-10-16-22-23-24-25(16)13-5-3-12(4-6-13)17(18,19)20/h2-8H,10H2,1H3
InChIKeyBHDUKSHYCAAWPL-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.14
Rot. Bonds5

About 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile

3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (PubChem CID 47060394) has the molecular formula C17H12F3N5O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
PubChem CID47060394
Molecular FormulaC17H12F3N5O2
Molecular Weight375.31 g/mol
Exact Mass375.09
IUPAC Name3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N5O2/c1-26-15-8-11(9-21)2-7-14(15)27-10-16-22-23-24-25(16)13-5-3-12(4-6-13)17(18,19)20/h2-8H,10H2,1H3
InChIKeyBHDUKSHYCAAWPL-UHFFFAOYSA-N
XLogP3.14
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (CID 47060394) is 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is COc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The InChIKey is BHDUKSHYCAAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2/c1-26-15-8-11(9-21)2-7-14(15)27-10-16-22-23-24-25(16)13-5-3-12(4-6-13)17(18,19)20/h2-8H,10H2,1H3.
What are the key properties of 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile has a molecular weight of 375.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 47060394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).