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

C21H22ClN5 — CID 12560623

IUPAC1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine
SMILESCCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2CN(C)C
InChIInChI=1S/C21H22ClN5/c1-4-19-24-25-21-17(13-26(2)3)23-20(14-8-6-5-7-9-14)16-12-15(22)10-11-18(16)27(19)21/h5-12,17H,4,13H2,1-3H3
InChIKeyWAAMWHCYOAZGNO-UHFFFAOYSA-N
MW379.90 g/mol
LogP3.94
Rot. Bonds4

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

1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine (PubChem CID 12560623) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine
PubChem CID12560623
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine
SMILESCCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2CN(C)C
InChIInChI=1S/C21H22ClN5/c1-4-19-24-25-21-17(13-26(2)3)23-20(14-8-6-5-7-9-14)16-12-15(22)10-11-18(16)27(19)21/h5-12,17H,4,13H2,1-3H3
InChIKeyWAAMWHCYOAZGNO-UHFFFAOYSA-N
XLogP3.94
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine (CID 12560623) is 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine is CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2CN(C)C.
What is the InChIKey of 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine?
The InChIKey is WAAMWHCYOAZGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-4-19-24-25-21-17(13-26(2)3)23-20(14-8-6-5-7-9-14)16-12-15(22)10-11-18(16)27(19)21/h5-12,17H,4,13H2,1-3H3.
What are the key properties of 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine?
1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine has a molecular weight of 379.90 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 12560623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).