3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride

C21H25Cl2N5O — CID 67460839

IUPAC3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride
SMILESCCc1cc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)no1.Cl
InChIInChI=1S/C21H24ClN5O.ClH/c1-2-17-10-18(26-28-17)13-3-5-14(6-4-13)21-25-24-20-12-23-11-15-9-16(22)7-8-19(15)27(20)21;/h7-10,13-14,23H,2-6,11-12H2,1H3;1H
InChIKeyPUXNQQVOYIOJOO-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.94
Rot. Bonds3

About 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride

3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride (PubChem CID 67460839) has the molecular formula C21H25Cl2N5O and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride
PubChem CID67460839
Molecular FormulaC21H25Cl2N5O
Molecular Weight434.37 g/mol
Exact Mass433.14
IUPAC Name3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride
SMILESCCc1cc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)no1.Cl
InChIInChI=1S/C21H24ClN5O.ClH/c1-2-17-10-18(26-28-17)13-3-5-14(6-4-13)21-25-24-20-12-23-11-15-9-16(22)7-8-19(15)27(20)21;/h7-10,13-14,23H,2-6,11-12H2,1H3;1H
InChIKeyPUXNQQVOYIOJOO-UHFFFAOYSA-N
XLogP4.94
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride?
The IUPAC name of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride (CID 67460839) is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride is CCc1cc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)no1.Cl.
What is the InChIKey of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride?
The InChIKey is PUXNQQVOYIOJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O.ClH/c1-2-17-10-18(26-28-17)13-3-5-14(6-4-13)21-25-24-20-12-23-11-15-9-16(22)7-8-19(15)27(20)21;/h7-10,13-14,23H,2-6,11-12H2,1H3;1H.
What are the key properties of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride?
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride has a molecular weight of 434.37 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 67460839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).