2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

C18H15N5O2 — CID 960564

IUPAC2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESCc1c(O)ccc(-c2[nH]ncc2-c2nncn2-c2ccccc2)c1O
InChIInChI=1S/C18H15N5O2/c1-11-15(24)8-7-13(17(11)25)16-14(9-19-21-16)18-22-20-10-23(18)12-5-3-2-4-6-12/h2-10,24-25H,1H3,(H,19,21)
InChIKeyYDDFYZDCRAJIPM-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.04
Rot. Bonds3

About 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (PubChem CID 960564) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID960564
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESCc1c(O)ccc(-c2[nH]ncc2-c2nncn2-c2ccccc2)c1O
InChIInChI=1S/C18H15N5O2/c1-11-15(24)8-7-13(17(11)25)16-14(9-19-21-16)18-22-20-10-23(18)12-5-3-2-4-6-12/h2-10,24-25H,1H3,(H,19,21)
InChIKeyYDDFYZDCRAJIPM-UHFFFAOYSA-N
XLogP3.04
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (CID 960564) is 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is Cc1c(O)ccc(-c2[nH]ncc2-c2nncn2-c2ccccc2)c1O.
What is the InChIKey of 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is YDDFYZDCRAJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-11-15(24)8-7-13(17(11)25)16-14(9-19-21-16)18-22-20-10-23(18)12-5-3-2-4-6-12/h2-10,24-25H,1H3,(H,19,21).
What are the key properties of 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 333.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 960564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).