N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine

C27H31N5O2 — CID 59589860

IUPACN-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)c1
InChIInChI=1S/C27H31N5O2/c1-3-31(4-2)14-13-28-22-8-5-7-20(17-22)18-26-29-27-10-6-9-23(32(27)30-26)21-11-12-24-25(19-21)34-16-15-33-24/h5-12,17,19,28H,3-4,13-16,18H2,1-2H3
InChIKeyJJSWEBRVMBDWEM-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.51
Rot. Bonds9

About N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine

N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 59589860) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine
PubChem CID59589860
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)c1
InChIInChI=1S/C27H31N5O2/c1-3-31(4-2)14-13-28-22-8-5-7-20(17-22)18-26-29-27-10-6-9-23(32(27)30-26)21-11-12-24-25(19-21)34-16-15-33-24/h5-12,17,19,28H,3-4,13-16,18H2,1-2H3
InChIKeyJJSWEBRVMBDWEM-UHFFFAOYSA-N
XLogP4.51
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine with MolForge

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Related Compounds

Triazolopyridazine, 18
CID 42647289
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
Triazolopyridazine, 17
CID 44143459
5-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186487
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
2-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]ethyl-diethyl-amine
CID 9550178
8,9-dimethoxy-N-(3-methoxypropyl)-2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010874
3-(3,4-dimethoxyphenyl)-5-N-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145946131
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
4-{(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl}[1,2,4]triazolo[4,3-a]quinoxaline
CID 9623642
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 16010752

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine (CID 59589860) is N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1cccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)c1.
What is the InChIKey of N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is JJSWEBRVMBDWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-3-31(4-2)14-13-28-22-8-5-7-20(17-22)18-26-29-27-10-6-9-23(32(27)30-26)21-11-12-24-25(19-21)34-16-15-33-24/h5-12,17,19,28H,3-4,13-16,18H2,1-2H3.
What are the key properties of N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine?
N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 457.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 59589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).