[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C19H24ClN5O — CID 119637636

IUPAC[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCC3CCC(C2)N3)nn1-c1ccccc1Cl
InChIInChI=1S/C19H24ClN5O/c1-12(2)18-22-17(23-25(18)16-6-4-3-5-15(16)20)19(26)24-10-9-13-7-8-14(11-24)21-13/h3-6,12-14,21H,7-11H2,1-2H3
InChIKeyGVPWKMVIDCTKQT-UHFFFAOYSA-N
MW373.89 g/mol
LogP3.01
Rot. Bonds3

About [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119637636) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119637636
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCC3CCC(C2)N3)nn1-c1ccccc1Cl
InChIInChI=1S/C19H24ClN5O/c1-12(2)18-22-17(23-25(18)16-6-4-3-5-15(16)20)19(26)24-10-9-13-7-8-14(11-24)21-13/h3-6,12-14,21H,7-11H2,1-2H3
InChIKeyGVPWKMVIDCTKQT-UHFFFAOYSA-N
XLogP3.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397283
[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488771
1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119416977
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
1-(2-chlorophenyl)-N-(2-methylpiperidin-3-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120573415
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119637636) is [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CC(C)c1nc(C(=O)N2CCC3CCC(C2)N3)nn1-c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is GVPWKMVIDCTKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-12(2)18-22-17(23-25(18)16-6-4-3-5-15(16)20)19(26)24-10-9-13-7-8-14(11-24)21-13/h3-6,12-14,21H,7-11H2,1-2H3.
What are the key properties of [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 373.89 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119637636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).