[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol

C18H16ClN3O3 — CID 167959209

IUPAC[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1ncn(Cc2cc3c(cc2Cl)OCCO3)n1
InChIInChI=1S/C18H16ClN3O3/c19-14-9-16-15(24-6-7-25-16)8-13(14)10-22-11-20-18(21-22)17(23)12-4-2-1-3-5-12/h1-5,8-9,11,17,23H,6-7,10H2
InChIKeyVDAYWRKCGSUCMN-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.83
Rot. Bonds4

About [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol

[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 167959209) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID167959209
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1ncn(Cc2cc3c(cc2Cl)OCCO3)n1
InChIInChI=1S/C18H16ClN3O3/c19-14-9-16-15(24-6-7-25-16)8-13(14)10-22-11-20-18(21-22)17(23)12-4-2-1-3-5-12/h1-5,8-9,11,17,23H,6-7,10H2
InChIKeyVDAYWRKCGSUCMN-UHFFFAOYSA-N
XLogP2.83
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol (CID 167959209) is [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol is OC(c1ccccc1)c1ncn(Cc2cc3c(cc2Cl)OCCO3)n1.
What is the InChIKey of [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is VDAYWRKCGSUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-14-9-16-15(24-6-7-25-16)8-13(14)10-22-11-20-18(21-22)17(23)12-4-2-1-3-5-12/h1-5,8-9,11,17,23H,6-7,10H2.
What are the key properties of [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol?
[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 357.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 167959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).