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

C16H16FN7 — CID 58476020

IUPAC7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILES[C-]#[N+]c1cc(F)c2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1
InChIInChI=1S/C16H16FN7/c1-10-19-15-12-8-11(18-2)9-13(17)14(12)20-16(24(15)21-10)23-6-4-22(3)5-7-23/h8-9H,4-7H2,1,3H3
InChIKeyHCWRXEJPPXSPMS-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.03
Rot. Bonds1

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

7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 58476020) has the molecular formula C16H16FN7 and a molecular weight of 325.35 g/mol. Its IUPAC name is 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID58476020
Molecular FormulaC16H16FN7
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILES[C-]#[N+]c1cc(F)c2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1
InChIInChI=1S/C16H16FN7/c1-10-19-15-12-8-11(18-2)9-13(17)14(12)20-16(24(15)21-10)23-6-4-22(3)5-7-23/h8-9H,4-7H2,1,3H3
InChIKeyHCWRXEJPPXSPMS-UHFFFAOYSA-N
XLogP2.03
TPSA53.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 58476020) is 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline is [C-]#[N+]c1cc(F)c2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1.
What is the InChIKey of 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is HCWRXEJPPXSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7/c1-10-19-15-12-8-11(18-2)9-13(17)14(12)20-16(24(15)21-10)23-6-4-22(3)5-7-23/h8-9H,4-7H2,1,3H3.
What are the key properties of 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 325.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-9-isocyano-2-methyl-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 58476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).