N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine

C22H24FN5OS — CID 21420450

IUPACN-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine
SMILESCC(C)Sc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(CON(C)C)n1-2
InChIInChI=1S/C22H24FN5OS/c1-14(2)30-15-9-10-19-17(11-15)22(16-7-5-6-8-18(16)23)24-12-20-25-26-21(28(19)20)13-29-27(3)4/h5-11,14H,12-13H2,1-4H3
InChIKeyQGAMRXUGSHHUAV-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.25
Rot. Bonds6

About N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine

N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine (PubChem CID 21420450) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine
PubChem CID21420450
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC NameN-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine
SMILESCC(C)Sc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(CON(C)C)n1-2
InChIInChI=1S/C22H24FN5OS/c1-14(2)30-15-9-10-19-17(11-15)22(16-7-5-6-8-18(16)23)24-12-20-25-26-21(28(19)20)13-29-27(3)4/h5-11,14H,12-13H2,1-4H3
InChIKeyQGAMRXUGSHHUAV-UHFFFAOYSA-N
XLogP4.25
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine?
The IUPAC name of N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine (CID 21420450) is N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine.
What is the SMILES notation for N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine?
The canonical SMILES for N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine is CC(C)Sc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(CON(C)C)n1-2.
What is the InChIKey of N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine?
The InChIKey is QGAMRXUGSHHUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-14(2)30-15-9-10-19-17(11-15)22(16-7-5-6-8-18(16)23)24-12-20-25-26-21(28(19)20)13-29-27(3)4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine?
N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine has a molecular weight of 425.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine is sourced from PubChem (CID 21420450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).