1-[4-(chloromethylsulfanyl)phenyl]tetrazole

C8H7ClN4S — CID 21423225

IUPAC1-[4-(chloromethylsulfanyl)phenyl]tetrazole
SMILESClCSc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C8H7ClN4S/c9-5-14-8-3-1-7(2-4-8)13-6-10-11-12-13/h1-4,6H,5H2
InChIKeyQLVIGCINIYCFSY-UHFFFAOYSA-N
MW226.69 g/mol
LogP1.95
Rot. Bonds3

About 1-[4-(chloromethylsulfanyl)phenyl]tetrazole

1-[4-(chloromethylsulfanyl)phenyl]tetrazole (PubChem CID 21423225) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 1-[4-(chloromethylsulfanyl)phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-(chloromethylsulfanyl)phenyl]tetrazole
PubChem CID21423225
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name1-[4-(chloromethylsulfanyl)phenyl]tetrazole
SMILESClCSc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C8H7ClN4S/c9-5-14-8-3-1-7(2-4-8)13-6-10-11-12-13/h1-4,6H,5H2
InChIKeyQLVIGCINIYCFSY-UHFFFAOYSA-N
XLogP1.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperidine
CID 21423243
1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine
CID 21423238
1-(4-fluorophenyl)tetrazole
CID 825628
4-(tetrazol-1-yl)phenolate
CID 101371881
[4-(tetrazol-1-yl)phenyl]methanol
CID 67038028
4-(tetrazol-1-yl)benzaldehyde
CID 55266152
1-[4-(2-methylpropyl)phenyl]tetrazole
CID 153454015
3-chloro-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 43167870
4-(tetrazol-1-yl)benzohydrazide
CID 2114009
(2R)-2-[4-(tetrazol-1-yl)phenyl]propanoic acid
CID 124637262
4-(tetrazol-1-yl)benzenesulfonamide
CID 1239248
N-(2-methylpropyl)-4-(tetrazol-1-yl)aniline
CID 28621711

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethylsulfanyl)phenyl]tetrazole?
The IUPAC name of 1-[4-(chloromethylsulfanyl)phenyl]tetrazole (CID 21423225) is 1-[4-(chloromethylsulfanyl)phenyl]tetrazole.
What is the SMILES notation for 1-[4-(chloromethylsulfanyl)phenyl]tetrazole?
The canonical SMILES for 1-[4-(chloromethylsulfanyl)phenyl]tetrazole is ClCSc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 1-[4-(chloromethylsulfanyl)phenyl]tetrazole?
The InChIKey is QLVIGCINIYCFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c9-5-14-8-3-1-7(2-4-8)13-6-10-11-12-13/h1-4,6H,5H2.
What are the key properties of 1-[4-(chloromethylsulfanyl)phenyl]tetrazole?
1-[4-(chloromethylsulfanyl)phenyl]tetrazole has a molecular weight of 226.69 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethylsulfanyl)phenyl]tetrazole is sourced from PubChem (CID 21423225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).