sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate

C13H14F3N4NaO — CID 156693780

IUPACsodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate
SMILESCCCCC([O-])c1ccc(C(F)(F)F)cc1-c1nn[nH]n1.[Na+]
InChIInChI=1S/C13H14F3N4O.Na/c1-2-3-4-11(21)9-6-5-8(13(14,15)16)7-10(9)12-17-19-20-18-12;/h5-7,11H,2-4H2,1H3,(H,17,18,19,20);/q-1;+1
InChIKeyDYEFIFDCVZDODK-UHFFFAOYSA-N
MW322.27 g/mol
LogP-0.52
Rot. Bonds5

About sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate

sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate (PubChem CID 156693780) has the molecular formula C13H14F3N4NaO and a molecular weight of 322.27 g/mol. Its IUPAC name is sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate.

Molecular Properties

Compound Namesodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate
PubChem CID156693780
Molecular FormulaC13H14F3N4NaO
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Namesodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate
SMILESCCCCC([O-])c1ccc(C(F)(F)F)cc1-c1nn[nH]n1.[Na+]
InChIInChI=1S/C13H14F3N4O.Na/c1-2-3-4-11(21)9-6-5-8(13(14,15)16)7-10(9)12-17-19-20-18-12;/h5-7,11H,2-4H2,1H3,(H,17,18,19,20);/q-1;+1
InChIKeyDYEFIFDCVZDODK-UHFFFAOYSA-N
XLogP-0.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate with MolForge

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

Launch Full Analysis

Related Compounds

(2'-(1H-Tetrazol-5-yl)biphenyl-4-yl)methanol
CID 11507097
1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
CID 155675476
1-[2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
CID 155675457
1-[2-(2H-tetrazol-5-yl)phenyl]butan-1-ol
CID 155675470
1-[2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
CID 155675478
1-[4-(cyclohexen-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol
CID 177643783
1-[2-(2H-tetrazol-5-yl)phenyl]ethanol
CID 14983929
5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole
CID 118859406
1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
CID 155675453
1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
CID 155675460
2-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]heptan-2-ol
CID 155675461
2-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol
CID 155675462

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
The IUPAC name of sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate (CID 156693780) is sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate.
What is the SMILES notation for sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
The canonical SMILES for sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate is CCCCC([O-])c1ccc(C(F)(F)F)cc1-c1nn[nH]n1.[Na+].
What is the InChIKey of sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
The InChIKey is DYEFIFDCVZDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N4O.Na/c1-2-3-4-11(21)9-6-5-8(13(14,15)16)7-10(9)12-17-19-20-18-12;/h5-7,11H,2-4H2,1H3,(H,17,18,19,20);/q-1;+1.
What are the key properties of sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate has a molecular weight of 322.27 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate is sourced from PubChem (CID 156693780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).