2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H18ClN5O — CID 50748842

IUPAC2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(CNc3cccc(Cl)c3C)nc2n1
InChIInChI=1S/C16H18ClN5O/c1-3-5-11-8-15(23)22-16(19-11)20-14(21-22)9-18-13-7-4-6-12(17)10(13)2/h4,6-8,18H,3,5,9H2,1-2H3,(H,19,20,21)
InChIKeyCQFDODIXDYRUKW-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.94
Rot. Bonds5

About 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748842) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748842
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(CNc3cccc(Cl)c3C)nc2n1
InChIInChI=1S/C16H18ClN5O/c1-3-5-11-8-15(23)22-16(19-11)20-14(21-22)9-18-13-7-4-6-12(17)10(13)2/h4,6-8,18H,3,5,9H2,1-2H3,(H,19,20,21)
InChIKeyCQFDODIXDYRUKW-UHFFFAOYSA-N
XLogP2.94
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-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-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748842) is 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1cc(=O)n2[nH]c(CNc3cccc(Cl)c3C)nc2n1.
What is the InChIKey of 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CQFDODIXDYRUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-3-5-11-8-15(23)22-16(19-11)20-14(21-22)9-18-13-7-4-6-12(17)10(13)2/h4,6-8,18H,3,5,9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 331.81 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylanilino)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).