3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one

C17H14ClN3O3S — CID 2747120

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2Cl)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClN3O3S/c18-13-4-2-1-3-11(13)10-25-17-20-19-16(22)21(17)12-5-6-14-15(9-12)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,22)
InChIKeySULPECJUWUMHBX-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.28
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one

3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one (PubChem CID 2747120) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one
PubChem CID2747120
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2Cl)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClN3O3S/c18-13-4-2-1-3-11(13)10-25-17-20-19-16(22)21(17)12-5-6-14-15(9-12)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,22)
InChIKeySULPECJUWUMHBX-UHFFFAOYSA-N
XLogP3.28
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one (CID 2747120) is 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccccc2Cl)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is SULPECJUWUMHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-13-4-2-1-3-11(13)10-25-17-20-19-16(22)21(17)12-5-6-14-15(9-12)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,22).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 375.84 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2747120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).