8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

C18H16ClN5 — CID 3073960

IUPAC8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCN(C)C1=Cc2nncn2-c2ccc(Cl)cc2N1c1ccccc1
InChIInChI=1S/C18H16ClN5/c1-22(2)18-11-17-21-20-12-23(17)15-9-8-13(19)10-16(15)24(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyLFWRNVBAGPSUME-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.93
Rot. Bonds2

About 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (PubChem CID 3073960) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
PubChem CID3073960
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC Name8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCN(C)C1=Cc2nncn2-c2ccc(Cl)cc2N1c1ccccc1
InChIInChI=1S/C18H16ClN5/c1-22(2)18-11-17-21-20-12-23(17)15-9-8-13(19)10-16(15)24(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyLFWRNVBAGPSUME-UHFFFAOYSA-N
XLogP3.93
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The IUPAC name of 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (CID 3073960) is 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.
What is the SMILES notation for 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The canonical SMILES for 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is CN(C)C1=Cc2nncn2-c2ccc(Cl)cc2N1c1ccccc1.
What is the InChIKey of 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The InChIKey is LFWRNVBAGPSUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5/c1-22(2)18-11-17-21-20-12-23(17)15-9-8-13(19)10-16(15)24(18)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine has a molecular weight of 337.81 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is sourced from PubChem (CID 3073960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).