5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole

C13H13BrF2N4S — CID 106270154

IUPAC5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole
SMILESFc1ccc(Br)c(F)c1CSc1nnnn1C1CCCC1
InChIInChI=1S/C13H13BrF2N4S/c14-10-5-6-11(15)9(12(10)16)7-21-13-17-18-19-20(13)8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyIWIPVUJSPXYSOJ-UHFFFAOYSA-N
MW375.24 g/mol
LogP4.12
Rot. Bonds4

About 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole

5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole (PubChem CID 106270154) has the molecular formula C13H13BrF2N4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole.

Molecular Properties

Compound Name5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole
PubChem CID106270154
Molecular FormulaC13H13BrF2N4S
Molecular Weight375.24 g/mol
Exact Mass374.00
IUPAC Name5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole
SMILESFc1ccc(Br)c(F)c1CSc1nnnn1C1CCCC1
InChIInChI=1S/C13H13BrF2N4S/c14-10-5-6-11(15)9(12(10)16)7-21-13-17-18-19-20(13)8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyIWIPVUJSPXYSOJ-UHFFFAOYSA-N
XLogP4.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
CID 63747150
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
N-(5-chloro-2-fluorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 51244889
2-(2-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9360305
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 63901665
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509449
1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
CID 1329086
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 46515894

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole?
The IUPAC name of 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole (CID 106270154) is 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole.
What is the SMILES notation for 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole?
The canonical SMILES for 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole is Fc1ccc(Br)c(F)c1CSc1nnnn1C1CCCC1.
What is the InChIKey of 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole?
The InChIKey is IWIPVUJSPXYSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4S/c14-10-5-6-11(15)9(12(10)16)7-21-13-17-18-19-20(13)8-3-1-2-4-8/h5-6,8H,1-4,7H2.
What are the key properties of 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole?
5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole has a molecular weight of 375.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole is sourced from PubChem (CID 106270154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).