2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline

C16H17F3N6 — CID 58475801

IUPAC2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(C(F)(F)F)c(C)cc3nc(N3CCNCC3)n2n1
InChIInChI=1S/C16H17F3N6/c1-9-7-13-11(8-12(9)16(17,18)19)14-21-10(2)23-25(14)15(22-13)24-5-3-20-4-6-24/h7-8,20H,3-6H2,1-2H3
InChIKeyPTLSTDSJXDZBLH-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.32
Rot. Bonds1

About 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline

2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 58475801) has the molecular formula C16H17F3N6 and a molecular weight of 350.35 g/mol. Its IUPAC name is 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID58475801
Molecular FormulaC16H17F3N6
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(C(F)(F)F)c(C)cc3nc(N3CCNCC3)n2n1
InChIInChI=1S/C16H17F3N6/c1-9-7-13-11(8-12(9)16(17,18)19)14-21-10(2)23-25(14)15(22-13)24-5-3-20-4-6-24/h7-8,20H,3-6H2,1-2H3
InChIKeyPTLSTDSJXDZBLH-UHFFFAOYSA-N
XLogP2.32
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 58475801) is 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3cc(C(F)(F)F)c(C)cc3nc(N3CCNCC3)n2n1.
What is the InChIKey of 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is PTLSTDSJXDZBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6/c1-9-7-13-11(8-12(9)16(17,18)19)14-21-10(2)23-25(14)15(22-13)24-5-3-20-4-6-24/h7-8,20H,3-6H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 350.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 58475801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).