5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole

C19H17N5O2 — CID 71227439

IUPAC5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole
SMILESCc1nc(COc2ccc(Oc3ccc(-c4ccn[nH]4)cc3)cc2)n[nH]1
InChIInChI=1S/C19H17N5O2/c1-13-21-19(24-22-13)12-25-15-6-8-17(9-7-15)26-16-4-2-14(3-5-16)18-10-11-20-23-18/h2-11H,12H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyKQYPQOHUBSYKNP-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.87
Rot. Bonds6

About 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole

5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole (PubChem CID 71227439) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole
PubChem CID71227439
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole
SMILESCc1nc(COc2ccc(Oc3ccc(-c4ccn[nH]4)cc3)cc2)n[nH]1
InChIInChI=1S/C19H17N5O2/c1-13-21-19(24-22-13)12-25-15-6-8-17(9-7-15)26-16-4-2-14(3-5-16)18-10-11-20-23-18/h2-11H,12H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyKQYPQOHUBSYKNP-UHFFFAOYSA-N
XLogP3.87
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole (CID 71227439) is 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole is Cc1nc(COc2ccc(Oc3ccc(-c4ccn[nH]4)cc3)cc2)n[nH]1.
What is the InChIKey of 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole?
The InChIKey is KQYPQOHUBSYKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-13-21-19(24-22-13)12-25-15-6-8-17(9-7-15)26-16-4-2-14(3-5-16)18-10-11-20-23-18/h2-11H,12H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole?
5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole has a molecular weight of 347.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 71227439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).