3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole

C19H18ClN3O3S — CID 58639226

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-3-23-18(12-4-6-14(24-2)7-5-12)21-22-19(23)27-10-13-8-16-17(9-15(13)20)26-11-25-16/h4-9H,3,10-11H2,1-2H3
InChIKeyNJRAIMZHLZAZJT-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.65
Rot. Bonds6

About 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole

3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 58639226) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID58639226
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-3-23-18(12-4-6-14(24-2)7-5-12)21-22-19(23)27-10-13-8-16-17(9-15(13)20)26-11-25-16/h4-9H,3,10-11H2,1-2H3
InChIKeyNJRAIMZHLZAZJT-UHFFFAOYSA-N
XLogP4.65
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole with MolForge

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Related Compounds

6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol
CID 11405581
2-(1,3-benzodioxol-5-yl)-4-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19642283
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 41483257
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31838810
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 17302257

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole (CID 58639226) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole is CCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is NJRAIMZHLZAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-3-23-18(12-4-6-14(24-2)7-5-12)21-22-19(23)27-10-13-8-16-17(9-15(13)20)26-11-25-16/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole?
3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 403.89 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 58639226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).