N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine

C19H19FN6 — CID 42864529

IUPACN'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nc2ccc(C)cc2c2nnc(-c3ccccc3F)n12
InChIInChI=1S/C19H19FN6/c1-12-7-8-16-14(11-12)18-25-24-17(13-5-3-4-6-15(13)20)26(18)19(23-16)22-10-9-21-2/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyKCAGRNFVINSCGN-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.02
Rot. Bonds5

About N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine

N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine (PubChem CID 42864529) has the molecular formula C19H19FN6 and a molecular weight of 350.40 g/mol. Its IUPAC name is N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine
PubChem CID42864529
Molecular FormulaC19H19FN6
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC NameN'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nc2ccc(C)cc2c2nnc(-c3ccccc3F)n12
InChIInChI=1S/C19H19FN6/c1-12-7-8-16-14(11-12)18-25-24-17(13-5-3-4-6-15(13)20)26(18)19(23-16)22-10-9-21-2/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyKCAGRNFVINSCGN-UHFFFAOYSA-N
XLogP3.02
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 46063453
N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063280
3-cyclohexyl-N-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864553
5-chloro-3-(2-methoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864317
3-(methoxymethyl)-9-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864498
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2,6-dimethylmorpholine
CID 42852287
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylquinazoline
CID 133427019
3-(3-methoxyphenyl)-9-methyl-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864468
N-cyclopropyl-3-(3-methoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063348
3-(furan-2-yl)-N-(2-methoxyethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864610
2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864436
N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063466

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine (CID 42864529) is N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine is CNCCNc1nc2ccc(C)cc2c2nnc(-c3ccccc3F)n12.
What is the InChIKey of N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine?
The InChIKey is KCAGRNFVINSCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6/c1-12-7-8-16-14(11-12)18-25-24-17(13-5-3-4-6-15(13)20)26(18)19(23-16)22-10-9-21-2/h3-8,11,21H,9-10H2,1-2H3,(H,22,23).
What are the key properties of N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine?
N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine has a molecular weight of 350.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 42864529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).