3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole

C19H18ClN3O2S — CID 18293165

IUPAC3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H18ClN3O2S/c1-12-3-4-16(13(2)7-12)23-11-21-22-19(23)26-10-14-8-15(20)18-17(9-14)24-5-6-25-18/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeyGLYCLVPRSBDLND-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.60
Rot. Bonds4

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole (PubChem CID 18293165) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole
PubChem CID18293165
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H18ClN3O2S/c1-12-3-4-16(13(2)7-12)23-11-21-22-19(23)26-10-14-8-15(20)18-17(9-14)24-5-6-25-18/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeyGLYCLVPRSBDLND-UHFFFAOYSA-N
XLogP4.60
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 18146636
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
5-(2-chlorophenyl)-3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661642
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18146446
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole
CID 8799045
1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
CID 100742921
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 31652043
N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583887
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35458029
7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610799
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 7630602

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole (CID 18293165) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole is Cc1ccc(-n2cnnc2SCc2cc(Cl)c3c(c2)OCCO3)c(C)c1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole?
The InChIKey is GLYCLVPRSBDLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-12-3-4-16(13(2)7-12)23-11-21-22-19(23)26-10-14-8-15(20)18-17(9-14)24-5-6-25-18/h3-4,7-9,11H,5-6,10H2,1-2H3.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole?
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole has a molecular weight of 387.89 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 18293165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).