3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole

C13H15N3O2S — CID 86812865

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O2S/c1-16-9-14-15-13(16)8-19-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyCTBOSABMMAAJQQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.27
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole (PubChem CID 86812865) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole
PubChem CID86812865
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O2S/c1-16-9-14-15-13(16)8-19-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyCTBOSABMMAAJQQ-UHFFFAOYSA-N
XLogP2.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 78759890
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
CID 52527137

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole (CID 86812865) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole?
The InChIKey is CTBOSABMMAAJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16-9-14-15-13(16)8-19-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole has a molecular weight of 277.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 86812865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).