5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one

C15H16ClN5O2 — CID 135633006

IUPAC5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCc1noc(C)c1Cn1nc(CNc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H16ClN5O2/c1-9-13(10(2)23-20-9)8-21-15(22)18-14(19-21)7-17-12-5-3-4-11(16)6-12/h3-6,17H,7-8H2,1-2H3,(H,18,19,22)
InChIKeyCOSLRKAWSKOASX-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.49
Rot. Bonds5

About 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one

5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 135633006) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID135633006
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCc1noc(C)c1Cn1nc(CNc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H16ClN5O2/c1-9-13(10(2)23-20-9)8-21-15(22)18-14(19-21)7-17-12-5-3-4-11(16)6-12/h3-6,17H,7-8H2,1-2H3,(H,18,19,22)
InChIKeyCOSLRKAWSKOASX-UHFFFAOYSA-N
XLogP2.49
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-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 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one (CID 135633006) is 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one is Cc1noc(C)c1Cn1nc(CNc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is COSLRKAWSKOASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-9-13(10(2)23-20-9)8-21-15(22)18-14(19-21)7-17-12-5-3-4-11(16)6-12/h3-6,17H,7-8H2,1-2H3,(H,18,19,22).
What are the key properties of 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 333.78 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135633006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).