acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane

C22H27ClN4O3 — CID 144853472

IUPACacetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane
SMILESCC.CC(=O)O.COc1ccc2c(c1)C(c1ccc(Cl)cc1)NCc1nnc(C)n1-2
InChIInChI=1S/C18H17ClN4O.C2H4O2.C2H6/c1-11-21-22-17-10-20-18(12-3-5-13(19)6-4-12)15-9-14(24-2)7-8-16(15)23(11)17;1-2(3)4;1-2/h3-9,18,20H,10H2,1-2H3;1H3,(H,3,4);1-2H3
InChIKeyUERTYIPMMWYWCL-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.55
Rot. Bonds2

About acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane

acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane (PubChem CID 144853472) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane.

Molecular Properties

Compound Nameacetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane
PubChem CID144853472
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nameacetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane
SMILESCC.CC(=O)O.COc1ccc2c(c1)C(c1ccc(Cl)cc1)NCc1nnc(C)n1-2
InChIInChI=1S/C18H17ClN4O.C2H4O2.C2H6/c1-11-21-22-17-10-20-18(12-3-5-13(19)6-4-12)15-9-14(24-2)7-8-16(15)23(11)17;1-2(3)4;1-2/h3-9,18,20H,10H2,1-2H3;1H3,(H,3,4);1-2H3
InChIKeyUERTYIPMMWYWCL-UHFFFAOYSA-N
XLogP4.55
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate
CID 168854440
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700
N-[2-(2-bromo-3,4-dimethyl-1,4-dihydroquinolin-6-yl)ethyl]acetamide;6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 144853784
4-(6-methoxy-2,3-dihydro-1H-isoindol-1-yl)phenol
CID 84737041
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
CID 123677554
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide
CID 144547011
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 86277842
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 71291458
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
(4R)-N-(4-chlorophenyl)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 6554401
(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
CID 163298890

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane?
The IUPAC name of acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane (CID 144853472) is acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane.
What is the SMILES notation for acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane?
The canonical SMILES for acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane is CC.CC(=O)O.COc1ccc2c(c1)C(c1ccc(Cl)cc1)NCc1nnc(C)n1-2.
What is the InChIKey of acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane?
The InChIKey is UERTYIPMMWYWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O.C2H4O2.C2H6/c1-11-21-22-17-10-20-18(12-3-5-13(19)6-4-12)15-9-14(24-2)7-8-16(15)23(11)17;1-2(3)4;1-2/h3-9,18,20H,10H2,1-2H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane?
acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane has a molecular weight of 430.94 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane is sourced from PubChem (CID 144853472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).