1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine

C19H18ClN5 — CID 12612388

IUPAC1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine
SMILESCNC(C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H18ClN5/c1-12(21-2)19-24-23-17-11-22-18(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)19/h3-10,12,21H,11H2,1-2H3
InChIKeyNSMHSGBIVLPZMD-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.55
Rot. Bonds3

About 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine

1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine (PubChem CID 12612388) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine
PubChem CID12612388
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC Name1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine
SMILESCNC(C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H18ClN5/c1-12(21-2)19-24-23-17-11-22-18(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)19/h3-10,12,21H,11H2,1-2H3
InChIKeyNSMHSGBIVLPZMD-UHFFFAOYSA-N
XLogP3.55
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine?
The IUPAC name of 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine (CID 12612388) is 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine.
What is the SMILES notation for 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine?
The canonical SMILES for 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine is CNC(C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine?
The InChIKey is NSMHSGBIVLPZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5/c1-12(21-2)19-24-23-17-11-22-18(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)19/h3-10,12,21H,11H2,1-2H3.
What are the key properties of 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine?
1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine has a molecular weight of 351.84 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylethanamine is sourced from PubChem (CID 12612388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).