2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one

C19H19N3O2 — CID 4302383

IUPAC2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H19N3O2/c1-14-20-21(13-15-7-8-15)19(23)22(14)16-9-11-18(12-10-16)24-17-5-3-2-4-6-17/h2-6,9-12,15H,7-8,13H2,1H3
InChIKeyGZLKCPVCFQTHSO-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.54
Rot. Bonds5

About 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 4302383) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
PubChem CID4302383
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H19N3O2/c1-14-20-21(13-15-7-8-15)19(23)22(14)16-9-11-18(12-10-16)24-17-5-3-2-4-6-17/h2-6,9-12,15H,7-8,13H2,1H3
InChIKeyGZLKCPVCFQTHSO-UHFFFAOYSA-N
XLogP3.54
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one (CID 4302383) is 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is GZLKCPVCFQTHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-20-21(13-15-7-8-15)19(23)22(14)16-9-11-18(12-10-16)24-17-5-3-2-4-6-17/h2-6,9-12,15H,7-8,13H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 321.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 4302383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).