4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine

C16H21ClN8 — CID 118308939

IUPAC4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine
SMILESCc1nc2nc(C(C)c3nc(N4CCCC4)nn3C)nc(Cl)n2c1C
InChIInChI=1S/C16H21ClN8/c1-9(13-21-16(22-23(13)4)24-7-5-6-8-24)12-19-14(17)25-11(3)10(2)18-15(25)20-12/h9H,5-8H2,1-4H3
InChIKeyIJTPERZOJWJXLU-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.28
Rot. Bonds3

About 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine

4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine (PubChem CID 118308939) has the molecular formula C16H21ClN8 and a molecular weight of 360.85 g/mol. Its IUPAC name is 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine.

Molecular Properties

Compound Name4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine
PubChem CID118308939
Molecular FormulaC16H21ClN8
Molecular Weight360.85 g/mol
Exact Mass360.16
IUPAC Name4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine
SMILESCc1nc2nc(C(C)c3nc(N4CCCC4)nn3C)nc(Cl)n2c1C
InChIInChI=1S/C16H21ClN8/c1-9(13-21-16(22-23(13)4)24-7-5-6-8-24)12-19-14(17)25-11(3)10(2)18-15(25)20-12/h9H,5-8H2,1-4H3
InChIKeyIJTPERZOJWJXLU-UHFFFAOYSA-N
XLogP2.28
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine?
The IUPAC name of 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine (CID 118308939) is 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine.
What is the SMILES notation for 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine?
The canonical SMILES for 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine is Cc1nc2nc(C(C)c3nc(N4CCCC4)nn3C)nc(Cl)n2c1C.
What is the InChIKey of 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine?
The InChIKey is IJTPERZOJWJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8/c1-9(13-21-16(22-23(13)4)24-7-5-6-8-24)12-19-14(17)25-11(3)10(2)18-15(25)20-12/h9H,5-8H2,1-4H3.
What are the key properties of 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine?
4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine has a molecular weight of 360.85 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethyl-2-[1-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a][1,3,5]triazine is sourced from PubChem (CID 118308939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).