7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile

C16H16FN7 — CID 58475773

IUPAC7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile
SMILESCc1nc2c3cc(C#N)cc(F)c3nc(N3CCN(C)CC3)n2n1
InChIInChI=1S/C16H16FN7/c1-10-19-15-12-7-11(9-18)8-13(17)14(12)20-16(24(15)21-10)23-5-3-22(2)4-6-23/h7-8H,3-6H2,1-2H3
InChIKeyHBOVVKGYBNVLMI-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.35
Rot. Bonds1

About 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile

7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile (PubChem CID 58475773) has the molecular formula C16H16FN7 and a molecular weight of 325.35 g/mol. Its IUPAC name is 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile
PubChem CID58475773
Molecular FormulaC16H16FN7
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile
SMILESCc1nc2c3cc(C#N)cc(F)c3nc(N3CCN(C)CC3)n2n1
InChIInChI=1S/C16H16FN7/c1-10-19-15-12-7-11(9-18)8-13(17)14(12)20-16(24(15)21-10)23-5-3-22(2)4-6-23/h7-8H,3-6H2,1-2H3
InChIKeyHBOVVKGYBNVLMI-UHFFFAOYSA-N
XLogP1.35
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile?
The IUPAC name of 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile (CID 58475773) is 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile.
What is the SMILES notation for 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile?
The canonical SMILES for 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile is Cc1nc2c3cc(C#N)cc(F)c3nc(N3CCN(C)CC3)n2n1.
What is the InChIKey of 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile?
The InChIKey is HBOVVKGYBNVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7/c1-10-19-15-12-7-11(9-18)8-13(17)14(12)20-16(24(15)21-10)23-5-3-22(2)4-6-23/h7-8H,3-6H2,1-2H3.
What are the key properties of 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile?
7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile has a molecular weight of 325.35 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile is sourced from PubChem (CID 58475773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).