2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one

C14H12ClN5O — CID 99844146

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one
SMILESCn1c(Cn2ncccc2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O/c1-19-12(9-20-13(21)3-2-8-16-20)17-18-14(19)10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyRBDRJAXFZOTHJW-UHFFFAOYSA-N
MW301.74 g/mol
LogP1.74
Rot. Bonds3

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one (PubChem CID 99844146) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one
PubChem CID99844146
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one
SMILESCn1c(Cn2ncccc2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O/c1-19-12(9-20-13(21)3-2-8-16-20)17-18-14(19)10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyRBDRJAXFZOTHJW-UHFFFAOYSA-N
XLogP1.74
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one (CID 99844146) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one is Cn1c(Cn2ncccc2=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one?
The InChIKey is RBDRJAXFZOTHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-19-12(9-20-13(21)3-2-8-16-20)17-18-14(19)10-4-6-11(15)7-5-10/h2-8H,9H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one has a molecular weight of 301.74 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 99844146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).