1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one

C20H25ClN4O3S — CID 17482670

IUPAC1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESCCn1c(CN2CCCCCC2=O)nnc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H25ClN4O3S/c1-2-25-17(10-24-7-5-3-4-6-18(24)26)22-23-20(25)29-12-15-9-16(21)8-14-11-27-13-28-19(14)15/h8-9H,2-7,10-13H2,1H3
InChIKeyKEQRIDDBCMVRCY-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.01
Rot. Bonds6

About 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 17482670) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID17482670
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESCCn1c(CN2CCCCCC2=O)nnc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H25ClN4O3S/c1-2-25-17(10-24-7-5-3-4-6-18(24)26)22-23-20(25)29-12-15-9-16(21)8-14-11-27-13-28-19(14)15/h8-9H,2-7,10-13H2,1H3
InChIKeyKEQRIDDBCMVRCY-UHFFFAOYSA-N
XLogP4.01
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516676
7-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7727021
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 7413735
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727152
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
CID 29385581
4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112774226
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 112776415
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189873

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 17482670) is 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one is CCn1c(CN2CCCCCC2=O)nnc1SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is KEQRIDDBCMVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-2-25-17(10-24-7-5-3-4-6-18(24)26)22-23-20(25)29-12-15-9-16(21)8-14-11-27-13-28-19(14)15/h8-9H,2-7,10-13H2,1H3.
What are the key properties of 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 436.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 17482670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).