5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole

C19H19ClN4O2S — CID 8799045

IUPAC5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole
SMILESCc1cccc(-n2nnnc2SCc2cc(Cl)c3c(c2)OCCCO3)c1C
InChIInChI=1S/C19H19ClN4O2S/c1-12-5-3-6-16(13(12)2)24-19(21-22-23-24)27-11-14-9-15(20)18-17(10-14)25-7-4-8-26-18/h3,5-6,9-10H,4,7-8,11H2,1-2H3
InChIKeyWOHUWTLOMRDNOV-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.39
Rot. Bonds4

About 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole

5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole (PubChem CID 8799045) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole
PubChem CID8799045
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole
SMILESCc1cccc(-n2nnnc2SCc2cc(Cl)c3c(c2)OCCCO3)c1C
InChIInChI=1S/C19H19ClN4O2S/c1-12-5-3-6-16(13(12)2)24-19(21-22-23-24)27-11-14-9-15(20)18-17(10-14)25-7-4-8-26-18/h3,5-6,9-10H,4,7-8,11H2,1-2H3
InChIKeyWOHUWTLOMRDNOV-UHFFFAOYSA-N
XLogP4.39
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole with MolForge

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Related Compounds

5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole
CID 9204616
5-[(3,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 16508726
3-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 27025355
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-cyclopentyltetrazole
CID 9467960
1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole
CID 143961520
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 7630602
6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 86907437
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole
CID 18293165
4-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 26643672
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
CID 55989184

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole?
The IUPAC name of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole (CID 8799045) is 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole?
The canonical SMILES for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole is Cc1cccc(-n2nnnc2SCc2cc(Cl)c3c(c2)OCCCO3)c1C.
What is the InChIKey of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole?
The InChIKey is WOHUWTLOMRDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-12-5-3-6-16(13(12)2)24-19(21-22-23-24)27-11-14-9-15(20)18-17(10-14)25-7-4-8-26-18/h3,5-6,9-10H,4,7-8,11H2,1-2H3.
What are the key properties of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole?
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole has a molecular weight of 402.91 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole is sourced from PubChem (CID 8799045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).