[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine

C18H17N5O — CID 51047614

IUPAC[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine
SMILESCOc1ccc(C2=Nn3c(CN)nnc3-c3ccccc3C2)cc1
InChIInChI=1S/C18H17N5O/c1-24-14-8-6-12(7-9-14)16-10-13-4-2-3-5-15(13)18-21-20-17(11-19)23(18)22-16/h2-9H,10-11,19H2,1H3
InChIKeyLQIASRJQARMPLJ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.22
Rot. Bonds3

About [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine

[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine (PubChem CID 51047614) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine
PubChem CID51047614
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine
SMILESCOc1ccc(C2=Nn3c(CN)nnc3-c3ccccc3C2)cc1
InChIInChI=1S/C18H17N5O/c1-24-14-8-6-12(7-9-14)16-10-13-4-2-3-5-15(13)18-21-20-17(11-19)23(18)22-16/h2-9H,10-11,19H2,1H3
InChIKeyLQIASRJQARMPLJ-UHFFFAOYSA-N
XLogP2.22
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine?
The IUPAC name of [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine (CID 51047614) is [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine.
What is the SMILES notation for [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine?
The canonical SMILES for [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine is COc1ccc(C2=Nn3c(CN)nnc3-c3ccccc3C2)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine?
The InChIKey is LQIASRJQARMPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-24-14-8-6-12(7-9-14)16-10-13-4-2-3-5-15(13)18-21-20-17(11-19)23(18)22-16/h2-9H,10-11,19H2,1H3.
What are the key properties of [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine?
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine has a molecular weight of 319.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine is sourced from PubChem (CID 51047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).