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

C25H30ClN5 — CID 53494419

IUPAC8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(C)c1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)n1
InChIInChI=1S/C25H30ClN5/c1-16(2)21-5-4-6-22(27-21)17-7-9-18(10-8-17)25-29-28-24-15-30(3)14-19-13-20(26)11-12-23(19)31(24)25/h4-6,11-13,16-18H,7-10,14-15H2,1-3H3
InChIKeyMORNUBBNFRQALL-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.83
Rot. Bonds3

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

8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 53494419) has the molecular formula C25H30ClN5 and a molecular weight of 436.00 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-[4-(6-propan-2-yl-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-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID53494419
Molecular FormulaC25H30ClN5
Molecular Weight436.00 g/mol
Exact Mass435.22
IUPAC Name8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(C)c1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)n1
InChIInChI=1S/C25H30ClN5/c1-16(2)21-5-4-6-22(27-21)17-7-9-18(10-8-17)25-29-28-24-15-30(3)14-19-13-20(26)11-12-23(19)31(24)25/h4-6,11-13,16-18H,7-10,14-15H2,1-3H3
InChIKeyMORNUBBNFRQALL-UHFFFAOYSA-N
XLogP5.83
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-[4-(6-propan-2-yl-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-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 53494419) is 8-chloro-5-methyl-1-[4-(6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC(C)c1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)n1.
What is the InChIKey of 8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is MORNUBBNFRQALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5/c1-16(2)21-5-4-6-22(27-21)17-7-9-18(10-8-17)25-29-28-24-15-30(3)14-19-13-20(26)11-12-23(19)31(24)25/h4-6,11-13,16-18H,7-10,14-15H2,1-3H3.
What are the key properties of 8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 436.00 g/mol, XLogP of 5.83, 3 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-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 53494419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).