5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole

C16H12ClN3O2 — CID 1351805

IUPAC5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2ncnc2-c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H12ClN3O2/c1-10-2-4-12(7-13(10)17)20-16(18-8-19-20)11-3-5-14-15(6-11)22-9-21-14/h2-8H,9H2,1H3
InChIKeyQHWDEPWFHBUDIN-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.62
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole

5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole (PubChem CID 1351805) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole
PubChem CID1351805
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2ncnc2-c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H12ClN3O2/c1-10-2-4-12(7-13(10)17)20-16(18-8-19-20)11-3-5-14-15(6-11)22-9-21-14/h2-8H,9H2,1H3
InChIKeyQHWDEPWFHBUDIN-UHFFFAOYSA-N
XLogP3.62
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole (CID 1351805) is 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2ncnc2-c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole?
The InChIKey is QHWDEPWFHBUDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-10-2-4-12(7-13(10)17)20-16(18-8-19-20)11-3-5-14-15(6-11)22-9-21-14/h2-8H,9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole?
5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole has a molecular weight of 313.74 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 1351805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).