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

C14H17N3O2 — CID 3705000

IUPAC2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1
InChIInChI=1S/C14H17N3O2/c1-10-15-16(9-11-3-4-11)14(18)17(10)12-5-7-13(19-2)8-6-12/h5-8,11H,3-4,9H2,1-2H3
InChIKeySIMUVAIJZSHNSI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.76
Rot. Bonds4

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

2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3705000) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3705000
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1
InChIInChI=1S/C14H17N3O2/c1-10-15-16(9-11-3-4-11)14(18)17(10)12-5-7-13(19-2)8-6-12/h5-8,11H,3-4,9H2,1-2H3
InChIKeySIMUVAIJZSHNSI-UHFFFAOYSA-N
XLogP1.76
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 3705000) is 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is SIMUVAIJZSHNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-15-16(9-11-3-4-11)14(18)17(10)12-5-7-13(19-2)8-6-12/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 259.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3705000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).