8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H26ClN5 — CID 53494414

IUPAC8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)n1
InChIInChI=1S/C23H26ClN5/c1-15-4-3-5-20(25-15)16-6-8-17(9-7-16)23-27-26-22-14-28(2)13-18-12-19(24)10-11-21(18)29(22)23/h3-5,10-12,16-17H,6-9,13-14H2,1-2H3
InChIKeyAHZWRTZYYHFCCE-UHFFFAOYSA-N
MW407.95 g/mol
LogP5.01
Rot. Bonds2

About 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 53494414) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID53494414
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)n1
InChIInChI=1S/C23H26ClN5/c1-15-4-3-5-20(25-15)16-6-8-17(9-7-16)23-27-26-22-14-28(2)13-18-12-19(24)10-11-21(18)29(22)23/h3-5,10-12,16-17H,6-9,13-14H2,1-2H3
InChIKeyAHZWRTZYYHFCCE-UHFFFAOYSA-N
XLogP5.01
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 53494414) is 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)n1.
What is the InChIKey of 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is AHZWRTZYYHFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c1-15-4-3-5-20(25-15)16-6-8-17(9-7-16)23-27-26-22-14-28(2)13-18-12-19(24)10-11-21(18)29(22)23/h3-5,10-12,16-17H,6-9,13-14H2,1-2H3.
What are the key properties of 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 407.95 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 53494414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).