(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

C18H17ClN4 — CID 126563562

IUPAC(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIInChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)17-6-4-3-5-16(17)18-13(2)20-21-23(12)18/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyZZJIAOWVSKZQGQ-LBPRGKRZSA-N
MW324.82 g/mol
LogP4.62
Rot. Bonds1

About (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (PubChem CID 126563562) has the molecular formula C18H17ClN4 and a molecular weight of 324.82 g/mol. Its IUPAC name is (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.

Molecular Properties

Compound Name(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
PubChem CID126563562
Molecular FormulaC18H17ClN4
Molecular Weight324.82 g/mol
Exact Mass324.11
IUPAC Name(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIInChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)17-6-4-3-5-16(17)18-13(2)20-21-23(12)18/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyZZJIAOWVSKZQGQ-LBPRGKRZSA-N
XLogP4.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The IUPAC name of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (CID 126563562) is (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.
What is the SMILES notation for (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The canonical SMILES for (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C.
What is the InChIKey of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The InChIKey is ZZJIAOWVSKZQGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)17-6-4-3-5-16(17)18-13(2)20-21-23(12)18/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine has a molecular weight of 324.82 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is sourced from PubChem (CID 126563562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).