8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C18H16N6 — CID 156800848

IUPAC8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC=C/C=C(\C=C)N(C)c1nc2nncn2c2cc(C#CN)ccc12
InChIInChI=1S/C18H16N6/c1-4-6-14(5-2)23(3)17-15-8-7-13(9-10-19)11-16(15)24-12-20-22-18(24)21-17/h4-8,11-12H,1-2,19H2,3H3/b14-6+
InChIKeyMBTGXPRXUNYFEQ-MKMNVTDBSA-N
MW316.37 g/mol
LogP2.24
Rot. Bonds4

About 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800848) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800848
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC=C/C=C(\C=C)N(C)c1nc2nncn2c2cc(C#CN)ccc12
InChIInChI=1S/C18H16N6/c1-4-6-14(5-2)23(3)17-15-8-7-13(9-10-19)11-16(15)24-12-20-22-18(24)21-17/h4-8,11-12H,1-2,19H2,3H3/b14-6+
InChIKeyMBTGXPRXUNYFEQ-MKMNVTDBSA-N
XLogP2.24
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Phenyl-4-(1,2,4-Triazol-4-Yl)quinazoline
CID 17436861
7-[(4-Methylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44383301
5-Methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 266106
1-Methyl-2,3-dihydroimidazo[1,2-c]quinazolin-1-ium iodide
CID 663354
N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
N-(2,5-dimethylphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22431309
5-Butyl-8-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863168
4-(1-(2-Aminopyrimidin-4-yl)-1H-indazol-6-yl)-2-methylbut-3-yn-2-ol
CID 60163908
N-(2,4-dimethylphenyl)-N-(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)amine
CID 16013917
N,5-Dimethyl-N-(4-Methylbenzyl)[1,2,4]triazolo[1,5-A]pyrimidin-7-Amine
CID 9328193
5-Phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 645307
7-Methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 650208

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800848) is 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is C=C/C=C(\C=C)N(C)c1nc2nncn2c2cc(C#CN)ccc12.
What is the InChIKey of 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is MBTGXPRXUNYFEQ-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H16N6/c1-4-6-14(5-2)23(3)17-15-8-7-13(9-10-19)11-16(15)24-12-20-22-18(24)21-17/h4-8,11-12H,1-2,19H2,3H3/b14-6+.
What are the key properties of 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 316.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).