2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole

C20H22ClN5O — CID 87411228

IUPAC2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(C2CCC(c3nnc4n3-c3ccccc3CN(Cl)C4)CC2)o1
InChIInChI=1S/C20H22ClN5O/c1-13-10-22-20(27-13)15-8-6-14(7-9-15)19-24-23-18-12-25(21)11-16-4-2-3-5-17(16)26(18)19/h2-5,10,14-15H,6-9,11-12H2,1H3
InChIKeySXHNAARWBMQFQN-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.47
Rot. Bonds2

About 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole

2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole (PubChem CID 87411228) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
PubChem CID87411228
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(C2CCC(c3nnc4n3-c3ccccc3CN(Cl)C4)CC2)o1
InChIInChI=1S/C20H22ClN5O/c1-13-10-22-20(27-13)15-8-6-14(7-9-15)19-24-23-18-12-25(21)11-16-4-2-3-5-17(16)26(18)19/h2-5,10,14-15H,6-9,11-12H2,1H3
InChIKeySXHNAARWBMQFQN-UHFFFAOYSA-N
XLogP4.47
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole (CID 87411228) is 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole is Cc1cnc(C2CCC(c3nnc4n3-c3ccccc3CN(Cl)C4)CC2)o1.
What is the InChIKey of 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
The InChIKey is SXHNAARWBMQFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-13-10-22-20(27-13)15-8-6-14(7-9-15)19-24-23-18-12-25(21)11-16-4-2-3-5-17(16)26(18)19/h2-5,10,14-15H,6-9,11-12H2,1H3.
What are the key properties of 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole has a molecular weight of 383.88 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 87411228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).