5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole

C13H14ClN3O2S — CID 84599010

IUPAC5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole
SMILESClc1cc(CCSc2ncn[nH]2)cc2c1OCCCO2
InChIInChI=1S/C13H14ClN3O2S/c14-10-6-9(2-5-20-13-15-8-16-17-13)7-11-12(10)19-4-1-3-18-11/h6-8H,1-5H2,(H,15,16,17)
InChIKeyGVEYTPSTOVXJKV-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.95
Rot. Bonds4

About 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole

5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole (PubChem CID 84599010) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole
PubChem CID84599010
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole
SMILESClc1cc(CCSc2ncn[nH]2)cc2c1OCCCO2
InChIInChI=1S/C13H14ClN3O2S/c14-10-6-9(2-5-20-13-15-8-16-17-13)7-11-12(10)19-4-1-3-18-11/h6-8H,1-5H2,(H,15,16,17)
InChIKeyGVEYTPSTOVXJKV-UHFFFAOYSA-N
XLogP2.95
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546953
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine
CID 78860421
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 9290069
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one
CID 138056608
6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 78849205
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
CID 66181950

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole (CID 84599010) is 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole is Clc1cc(CCSc2ncn[nH]2)cc2c1OCCCO2.
What is the InChIKey of 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is GVEYTPSTOVXJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-10-6-9(2-5-20-13-15-8-16-17-13)7-11-12(10)19-4-1-3-18-11/h6-8H,1-5H2,(H,15,16,17).
What are the key properties of 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole?
5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 311.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 84599010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).