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

C17H14ClN3O3 — CID 56769403

IUPAC[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
SMILESOCc1nnn(-c2ccc3c(c2)OCCO3)c1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O3/c18-12-3-1-2-11(8-12)17-14(10-22)19-20-21(17)13-4-5-15-16(9-13)24-7-6-23-15/h1-5,8-9,22H,6-7,10H2
InChIKeyISCZBDICCAAPSX-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.85
Rot. Bonds3

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

[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol (PubChem CID 56769403) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
PubChem CID56769403
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
SMILESOCc1nnn(-c2ccc3c(c2)OCCO3)c1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O3/c18-12-3-1-2-11(8-12)17-14(10-22)19-20-21(17)13-4-5-15-16(9-13)24-7-6-23-15/h1-5,8-9,22H,6-7,10H2
InChIKeyISCZBDICCAAPSX-UHFFFAOYSA-N
XLogP2.85
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol?
The IUPAC name of [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol (CID 56769403) is [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol.
What is the SMILES notation for [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol?
The canonical SMILES for [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol is OCc1nnn(-c2ccc3c(c2)OCCO3)c1-c1cccc(Cl)c1.
What is the InChIKey of [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol?
The InChIKey is ISCZBDICCAAPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-12-3-1-2-11(8-12)17-14(10-22)19-20-21(17)13-4-5-15-16(9-13)24-7-6-23-15/h1-5,8-9,22H,6-7,10H2.
What are the key properties of [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol?
[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol has a molecular weight of 343.77 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol is sourced from PubChem (CID 56769403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).