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

C17H19F3N6 — CID 58475864

IUPAC2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(C(F)(F)F)c(C)cc3nc(N3CCN(C)CC3)n2n1
InChIInChI=1S/C17H19F3N6/c1-10-8-14-12(9-13(10)17(18,19)20)15-21-11(2)23-26(15)16(22-14)25-6-4-24(3)5-7-25/h8-9H,4-7H2,1-3H3
InChIKeyQPBIKKVPCXZBAF-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.66
Rot. Bonds1

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

2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 58475864) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID58475864
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(C(F)(F)F)c(C)cc3nc(N3CCN(C)CC3)n2n1
InChIInChI=1S/C17H19F3N6/c1-10-8-14-12(9-13(10)17(18,19)20)15-21-11(2)23-26(15)16(22-14)25-6-4-24(3)5-7-25/h8-9H,4-7H2,1-3H3
InChIKeyQPBIKKVPCXZBAF-UHFFFAOYSA-N
XLogP2.66
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 58475864) is 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3cc(C(F)(F)F)c(C)cc3nc(N3CCN(C)CC3)n2n1.
What is the InChIKey of 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is QPBIKKVPCXZBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-10-8-14-12(9-13(10)17(18,19)20)15-21-11(2)23-26(15)16(22-14)25-6-4-24(3)5-7-25/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 364.38 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 58475864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).