4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one

C16H14ClN3O2 — CID 56701680

IUPAC4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc(O)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c17-13-5-1-12(2-6-13)10-20-15(18-19-16(20)22)9-11-3-7-14(21)8-4-11/h1-8,21H,9-10H2,(H,19,22)
InChIKeyVWRIWCNZSXHDDT-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.57
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one

4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56701680) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID56701680
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc(O)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c17-13-5-1-12(2-6-13)10-20-15(18-19-16(20)22)9-11-3-7-14(21)8-4-11/h1-8,21H,9-10H2,(H,19,22)
InChIKeyVWRIWCNZSXHDDT-UHFFFAOYSA-N
XLogP2.57
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 56701680) is 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccc(O)cc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VWRIWCNZSXHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-13-5-1-12(2-6-13)10-20-15(18-19-16(20)22)9-11-3-7-14(21)8-4-11/h1-8,21H,9-10H2,(H,19,22).
What are the key properties of 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 315.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56701680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).