(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone

C22H22N4OS — CID 166246859

IUPAC(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC2CCC(C1)S2
InChIInChI=1S/C22H22N4OS/c27-22(25-14-13-18-11-12-19(15-25)28-18)20-23-21(16-7-3-1-4-8-16)26(24-20)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyQEVMOJDXDMVXIQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.04
Rot. Bonds3

About (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone

(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 166246859) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID166246859
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC2CCC(C1)S2
InChIInChI=1S/C22H22N4OS/c27-22(25-14-13-18-11-12-19(15-25)28-18)20-23-21(16-7-3-1-4-8-16)26(24-20)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyQEVMOJDXDMVXIQ-UHFFFAOYSA-N
XLogP4.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538948
2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
CID 166191015
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 55803622
[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 146089390
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
(4-chlorophenyl)-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 46555232
(2-cyclopropyl-6-methylmorpholin-4-yl)-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 166219278
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799070
1-[2-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833378
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
N'-(cyclopropanecarbonyl)-1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2448076

Frequently Asked Questions

What is the IUPAC name of (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone (CID 166246859) is (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC2CCC(C1)S2.
What is the InChIKey of (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is QEVMOJDXDMVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c27-22(25-14-13-18-11-12-19(15-25)28-18)20-23-21(16-7-3-1-4-8-16)26(24-20)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2.
What are the key properties of (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone?
(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 390.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 166246859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).