acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

C19H16Cl2N4O3 — CID 70359440

IUPACacetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESCC(=O)O.OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12Cl2N4O.C2H4O2/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15;1-2(3)4/h1-7,24H,8-9H2;1H3,(H,3,4)
InChIKeyGOOWWCPKRYMQCY-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.51
Rot. Bonds2

About acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (PubChem CID 70359440) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.

Molecular Properties

Compound Nameacetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
PubChem CID70359440
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Nameacetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESCC(=O)O.OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12Cl2N4O.C2H4O2/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15;1-2(3)4/h1-7,24H,8-9H2;1H3,(H,3,4)
InChIKeyGOOWWCPKRYMQCY-UHFFFAOYSA-N
XLogP3.51
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The IUPAC name of acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (CID 70359440) is acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.
What is the SMILES notation for acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The canonical SMILES for acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is CC(=O)O.OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The InChIKey is GOOWWCPKRYMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O.C2H4O2/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15;1-2(3)4/h1-7,24H,8-9H2;1H3,(H,3,4).
What are the key properties of acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol has a molecular weight of 419.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is sourced from PubChem (CID 70359440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).