[2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol

C16H13FN4O — CID 142233224

IUPAC[2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol
SMILESCc1c#ccc(F)c1Cn1nnnc1-c1ccccc1CO
InChIInChI=1S/C16H13FN4O/c1-11-5-4-8-15(17)14(11)9-21-16(18-19-20-21)13-7-3-2-6-12(13)10-22/h2-3,6-8,22H,9-10H2,1H3
InChIKeyWTQVXHDKYCZZFF-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.93
Rot. Bonds4

About [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol

[2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol (PubChem CID 142233224) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol
PubChem CID142233224
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name[2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol
SMILESCc1c#ccc(F)c1Cn1nnnc1-c1ccccc1CO
InChIInChI=1S/C16H13FN4O/c1-11-5-4-8-15(17)14(11)9-21-16(18-19-20-21)13-7-3-2-6-12(13)10-22/h2-3,6-8,22H,9-10H2,1H3
InChIKeyWTQVXHDKYCZZFF-UHFFFAOYSA-N
XLogP1.93
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol?
The IUPAC name of [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol (CID 142233224) is [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol.
What is the SMILES notation for [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol?
The canonical SMILES for [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol is Cc1c#ccc(F)c1Cn1nnnc1-c1ccccc1CO.
What is the InChIKey of [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol?
The InChIKey is WTQVXHDKYCZZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c1-11-5-4-8-15(17)14(11)9-21-16(18-19-20-21)13-7-3-2-6-12(13)10-22/h2-3,6-8,22H,9-10H2,1H3.
What are the key properties of [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol?
[2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol has a molecular weight of 296.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-3-yn-1-yl)methyl]tetrazol-5-yl]phenyl]methanol is sourced from PubChem (CID 142233224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).