2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one

C19H18N6O2 — CID 21027875

IUPAC2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1ccccc1COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C19H18N6O2/c1-14-21-23(2)19(26)25(14)17-11-7-6-8-15(17)12-27-18-20-13-24(22-18)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3
InChIKeyTXBREGITZNAHOJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.04
Rot. Bonds5

About 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one

2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 21027875) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
PubChem CID21027875
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1ccccc1COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C19H18N6O2/c1-14-21-23(2)19(26)25(14)17-11-7-6-8-15(17)12-27-18-20-13-24(22-18)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3
InChIKeyTXBREGITZNAHOJ-UHFFFAOYSA-N
XLogP2.04
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one (CID 21027875) is 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1-c1ccccc1COc1ncn(-c2ccccc2)n1.
What is the InChIKey of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is TXBREGITZNAHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-14-21-23(2)19(26)25(14)17-11-7-6-8-15(17)12-27-18-20-13-24(22-18)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 362.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 21027875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).