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

C13H13F2N3O — CID 174961883

IUPAC4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(F)cc(F)c2)c(=O)n1CC1CC1
InChIInChI=1S/C13H13F2N3O/c1-8-16-18(12-5-10(14)4-11(15)6-12)13(19)17(8)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
InChIKeyONWRHTDXFRJJOD-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.03
Rot. Bonds3

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

4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 174961883) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID174961883
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(F)cc(F)c2)c(=O)n1CC1CC1
InChIInChI=1S/C13H13F2N3O/c1-8-16-18(12-5-10(14)4-11(15)6-12)13(19)17(8)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
InChIKeyONWRHTDXFRJJOD-UHFFFAOYSA-N
XLogP2.03
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 174961104
2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 126697775
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
CID 46046950
5-amino-3-(cyclopropylmethyl)-1-propylpyrimidine-2,4-dione
CID 63800468
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
CID 154826631
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
6-chloro-1-(cyclopropylmethyl)-3-methylpyrimidine-2,4-dione
CID 69197514
6-amino-1,3-bis(cyclopropylmethyl)pyrimidine-2,4-dione
CID 18624515
2,6-dimethyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
CID 63768677

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 174961883) is 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(F)cc(F)c2)c(=O)n1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is ONWRHTDXFRJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-8-16-18(12-5-10(14)4-11(15)6-12)13(19)17(8)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 265.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 174961883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).