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

C20H21N3O2 — CID 3507777

IUPAC2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H21N3O2/c1-15-21-22(13-16-7-8-16)20(24)23(15)18-9-11-19(12-10-18)25-14-17-5-3-2-4-6-17/h2-6,9-12,16H,7-8,13-14H2,1H3
InChIKeyKMEQRRSSODLJJL-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.33
Rot. Bonds6

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

2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 3507777) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
PubChem CID3507777
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H21N3O2/c1-15-21-22(13-16-7-8-16)20(24)23(15)18-9-11-19(12-10-18)25-14-17-5-3-2-4-6-17/h2-6,9-12,16H,7-8,13-14H2,1H3
InChIKeyKMEQRRSSODLJJL-UHFFFAOYSA-N
XLogP3.33
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.33
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-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (CID 3507777) is 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is KMEQRRSSODLJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-21-22(13-16-7-8-16)20(24)23(15)18-9-11-19(12-10-18)25-14-17-5-3-2-4-6-17/h2-6,9-12,16H,7-8,13-14H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 335.41 g/mol, XLogP of 3.33, 6 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-phenylmethoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3507777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).