8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H22ClN5 — CID 53476936

IUPAC8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccccn3)CC2)C1
InChIInChI=1S/C22H22ClN5/c1-27-13-17-12-18(23)9-10-20(17)28-21(14-27)25-26-22(28)16-7-5-15(6-8-16)19-4-2-3-11-24-19/h2-5,9-12,16H,6-8,13-14H2,1H3
InChIKeyXNHDGUXGTXRDGX-UHFFFAOYSA-N
MW391.91 g/mol
LogP4.61
Rot. Bonds2

About 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 53476936) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID53476936
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccccn3)CC2)C1
InChIInChI=1S/C22H22ClN5/c1-27-13-17-12-18(23)9-10-20(17)28-21(14-27)25-26-22(28)16-7-5-15(6-8-16)19-4-2-3-11-24-19/h2-5,9-12,16H,6-8,13-14H2,1H3
InChIKeyXNHDGUXGTXRDGX-UHFFFAOYSA-N
XLogP4.61
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.61
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-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 53476936) is 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-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-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccccn3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is XNHDGUXGTXRDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c1-27-13-17-12-18(23)9-10-20(17)28-21(14-27)25-26-22(28)16-7-5-15(6-8-16)19-4-2-3-11-24-19/h2-5,9-12,16H,6-8,13-14H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 391.91 g/mol, XLogP of 4.61, 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-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 53476936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).