2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile

C13H12FN5OS — CID 51322515

IUPAC2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile
SMILESN#Cc1c(F)cccc1Sc1nnnn1CC1CCCO1
InChIInChI=1S/C13H12FN5OS/c14-11-4-1-5-12(10(11)7-15)21-13-16-17-18-19(13)8-9-3-2-6-20-9/h1,4-5,9H,2-3,6,8H2
InChIKeyBFLYSVVBQGAGBY-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.01
Rot. Bonds4

About 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile

2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile (PubChem CID 51322515) has the molecular formula C13H12FN5OS and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile
PubChem CID51322515
Molecular FormulaC13H12FN5OS
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile
SMILESN#Cc1c(F)cccc1Sc1nnnn1CC1CCCO1
InChIInChI=1S/C13H12FN5OS/c14-11-4-1-5-12(10(11)7-15)21-13-16-17-18-19(13)8-9-3-2-6-20-9/h1,4-5,9H,2-3,6,8H2
InChIKeyBFLYSVVBQGAGBY-UHFFFAOYSA-N
XLogP2.01
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 43052771
3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60517871
5-nitro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpyridine
CID 16605629
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
5-cyclopentylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]tetrazole
CID 95691699
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3,5-triazine
CID 166251968
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile
CID 9030085
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
(2R)-1-(1H-indol-3-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 9452468
N-[1-(4-fluorophenyl)ethyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259203
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640555

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile (CID 51322515) is 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile is N#Cc1c(F)cccc1Sc1nnnn1CC1CCCO1.
What is the InChIKey of 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile?
The InChIKey is BFLYSVVBQGAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5OS/c14-11-4-1-5-12(10(11)7-15)21-13-16-17-18-19(13)8-9-3-2-6-20-9/h1,4-5,9H,2-3,6,8H2.
What are the key properties of 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile?
2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 51322515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).