7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

C23H20ClN5 — CID 126564427

IUPAC7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1
InChIInChI=1S/C23H20ClN5/c1-15-3-4-18(14-25-15)17-5-10-21-22(13-17)28(20-8-6-19(24)7-9-20)11-12-29-23(21)16(2)26-27-29/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJPPYRYLQQXKOPP-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.43
Rot. Bonds2

About 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (PubChem CID 126564427) has the molecular formula C23H20ClN5 and a molecular weight of 401.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
PubChem CID126564427
Molecular FormulaC23H20ClN5
Molecular Weight401.90 g/mol
Exact Mass401.14
IUPAC Name7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1
InChIInChI=1S/C23H20ClN5/c1-15-3-4-18(14-25-15)17-5-10-21-22(13-17)28(20-8-6-19(24)7-9-20)11-12-29-23(21)16(2)26-27-29/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJPPYRYLQQXKOPP-UHFFFAOYSA-N
XLogP5.43
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The IUPAC name of 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (CID 126564427) is 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.
What is the SMILES notation for 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The canonical SMILES for 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1.
What is the InChIKey of 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The InChIKey is JPPYRYLQQXKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5/c1-15-3-4-18(14-25-15)17-5-10-21-22(13-17)28(20-8-6-19(24)7-9-20)11-12-29-23(21)16(2)26-27-29/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine has a molecular weight of 401.90 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-methyl-9-(6-methyl-3-pyridinyl)-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is sourced from PubChem (CID 126564427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).