6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

C18H17ClN4O2S — CID 141443698

IUPAC6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1c(C(=O)N2CCCC2)sc2nc(=O)c(Cc3ccccc3Cl)nn12
InChIInChI=1S/C18H17ClN4O2S/c1-11-15(17(25)22-8-4-5-9-22)26-18-20-16(24)14(21-23(11)18)10-12-6-2-3-7-13(12)19/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyPGYCBJIBKTZLAA-UHFFFAOYSA-N
MW388.88 g/mol
LogP2.94
Rot. Bonds3

About 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 141443698) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID141443698
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1c(C(=O)N2CCCC2)sc2nc(=O)c(Cc3ccccc3Cl)nn12
InChIInChI=1S/C18H17ClN4O2S/c1-11-15(17(25)22-8-4-5-9-22)26-18-20-16(24)14(21-23(11)18)10-12-6-2-3-7-13(12)19/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyPGYCBJIBKTZLAA-UHFFFAOYSA-N
XLogP2.94
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 141443698) is 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is Cc1c(C(=O)N2CCCC2)sc2nc(=O)c(Cc3ccccc3Cl)nn12.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is PGYCBJIBKTZLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-11-15(17(25)22-8-4-5-9-22)26-18-20-16(24)14(21-23(11)18)10-12-6-2-3-7-13(12)19/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one has a molecular weight of 388.88 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 141443698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).