2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one

C15H18Cl2FN3O2 — CID 19863045

IUPAC2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)n1CCCF
InChIInChI=1S/C15H18Cl2FN3O2/c1-9(2)23-14-8-13(11(16)7-12(14)17)21-15(22)20(6-4-5-18)10(3)19-21/h7-9H,4-6H2,1-3H3
InChIKeyTVYHWRBZRYUXHS-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.80
Rot. Bonds6

About 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one

2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 19863045) has the molecular formula C15H18Cl2FN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID19863045
Molecular FormulaC15H18Cl2FN3O2
Molecular Weight362.23 g/mol
Exact Mass361.08
IUPAC Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)n1CCCF
InChIInChI=1S/C15H18Cl2FN3O2/c1-9(2)23-14-8-13(11(16)7-12(14)17)21-15(22)20(6-4-5-18)10(3)19-21/h7-9H,4-6H2,1-3H3
InChIKeyTVYHWRBZRYUXHS-UHFFFAOYSA-N
XLogP3.80
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one (CID 19863045) is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)n1CCCF.
What is the InChIKey of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is TVYHWRBZRYUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FN3O2/c1-9(2)23-14-8-13(11(16)7-12(14)17)21-15(22)20(6-4-5-18)10(3)19-21/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 362.23 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 19863045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).