[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone

C12H10N6O3 — CID 171855040

IUPAC[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone
SMILESCOc1c(O)ccc(C(=O)c2cn[nH]n2)c1-c1cn[nH]n1
InChIInChI=1S/C12H10N6O3/c1-21-12-9(19)3-2-6(10(12)7-4-13-17-15-7)11(20)8-5-14-18-16-8/h2-5,19H,1H3,(H,13,15,17)(H,14,16,18)
InChIKeyZTPGOBHYRQOMID-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.54
Rot. Bonds4

About [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone

[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone (PubChem CID 171855040) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone
PubChem CID171855040
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone
SMILESCOc1c(O)ccc(C(=O)c2cn[nH]n2)c1-c1cn[nH]n1
InChIInChI=1S/C12H10N6O3/c1-21-12-9(19)3-2-6(10(12)7-4-13-17-15-7)11(20)8-5-14-18-16-8/h2-5,19H,1H3,(H,13,15,17)(H,14,16,18)
InChIKeyZTPGOBHYRQOMID-UHFFFAOYSA-N
XLogP0.54
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone (CID 171855040) is [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone is COc1c(O)ccc(C(=O)c2cn[nH]n2)c1-c1cn[nH]n1.
What is the InChIKey of [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone?
The InChIKey is ZTPGOBHYRQOMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-21-12-9(19)3-2-6(10(12)7-4-13-17-15-7)11(20)8-5-14-18-16-8/h2-5,19H,1H3,(H,13,15,17)(H,14,16,18).
What are the key properties of [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone?
[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone has a molecular weight of 286.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 171855040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).