1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole

C15H11ClN4O2S — CID 5063177

IUPAC1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
SMILESClc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN4O2S/c16-12-4-2-1-3-10(12)8-23-15-17-18-19-20(15)11-5-6-13-14(7-11)22-9-21-13/h1-7H,8-9H2
InChIKeyXQCBUIJIBVLIDW-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole

1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole (PubChem CID 5063177) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
PubChem CID5063177
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
SMILESClc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN4O2S/c16-12-4-2-1-3-10(12)8-23-15-17-18-19-20(15)11-5-6-13-14(7-11)22-9-21-13/h1-7H,8-9H2
InChIKeyXQCBUIJIBVLIDW-UHFFFAOYSA-N
XLogP3.34
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
5-[(2-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 696926
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 166208775
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 4520504
1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
CID 166217389
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
5-[(2,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 2390682

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole (CID 5063177) is 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole is Clc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole?
The InChIKey is XQCBUIJIBVLIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c16-12-4-2-1-3-10(12)8-23-15-17-18-19-20(15)11-5-6-13-14(7-11)22-9-21-13/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole?
1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole has a molecular weight of 346.80 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 5063177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).