1H-1,4-benzodiazepine;trihydrochloride

C9H11Cl3N2 — CID 172746749

IUPAC1H-1,4-benzodiazepine;trihydrochloride
SMILESC1=CNc2ccccc2C=N1.Cl.Cl.Cl
InChIInChI=1S/C9H8N2.3ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;;;/h1-7,11H;3*1H
InChIKeyJVDGWHQNXCWHGD-UHFFFAOYSA-N
MW253.56 g/mol
LogP3.27
Rot. Bonds

About 1H-1,4-benzodiazepine;trihydrochloride

1H-1,4-benzodiazepine;trihydrochloride (PubChem CID 172746749) has the molecular formula C9H11Cl3N2 and a molecular weight of 253.56 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine;trihydrochloride.

Molecular Properties

Compound Name1H-1,4-benzodiazepine;trihydrochloride
PubChem CID172746749
Molecular FormulaC9H11Cl3N2
Molecular Weight253.56 g/mol
Exact Mass252.00
IUPAC Name1H-1,4-benzodiazepine;trihydrochloride
SMILESC1=CNc2ccccc2C=N1.Cl.Cl.Cl
InChIInChI=1S/C9H8N2.3ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;;;/h1-7,11H;3*1H
InChIKeyJVDGWHQNXCWHGD-UHFFFAOYSA-N
XLogP3.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-1,4-benzodiazepine;hydrochloride
CID 23317235
1H-1,4-benzodiazepine;phosphoric acid
CID 174831998
benzenesulfonic acid;1H-1,4-benzodiazepine
CID 21443984
1H-1,4-benzodiazepin-7-ol
CID 174660339
1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
CID 175327614
1H-1,4-benzodiazepin-7-ylcarbamic acid
CID 69495406
4-bromo-1H-1-benzazepine
CID 19388528
1H-pyrazin-2-ylidenemethanone
CID 87556736
4H-1,4-benzothiazine
CID 12805862
2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole
CID 136647544
1,4-dihydroquinoline;hydrochloride
CID 70537011
2-(4,5-dihydroimidazol-1-yl)-1H-1,4-benzodiazepine
CID 174305170

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine;trihydrochloride?
The IUPAC name of 1H-1,4-benzodiazepine;trihydrochloride (CID 172746749) is 1H-1,4-benzodiazepine;trihydrochloride.
What is the SMILES notation for 1H-1,4-benzodiazepine;trihydrochloride?
The canonical SMILES for 1H-1,4-benzodiazepine;trihydrochloride is C1=CNc2ccccc2C=N1.Cl.Cl.Cl.
What is the InChIKey of 1H-1,4-benzodiazepine;trihydrochloride?
The InChIKey is JVDGWHQNXCWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.3ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;;;/h1-7,11H;3*1H.
What are the key properties of 1H-1,4-benzodiazepine;trihydrochloride?
1H-1,4-benzodiazepine;trihydrochloride has a molecular weight of 253.56 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine;trihydrochloride is sourced from PubChem (CID 172746749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).