4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride

C16H20ClF2N5OS — CID 120643906

IUPAC4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C16H19F2N5OS.ClH/c1-23-16(20-13(22-23)10-6-8-19-9-7-10)21-14(24)11-2-4-12(5-3-11)25-15(17)18;/h2-5,10,15,19H,6-9H2,1H3,(H,20,21,22,24);1H
InChIKeyUZGREUXBGOLTFG-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.27
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride

4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (PubChem CID 120643906) has the molecular formula C16H20ClF2N5OS and a molecular weight of 403.89 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
PubChem CID120643906
Molecular FormulaC16H20ClF2N5OS
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Name4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C16H19F2N5OS.ClH/c1-23-16(20-13(22-23)10-6-8-19-9-7-10)21-14(24)11-2-4-12(5-3-11)25-15(17)18;/h2-5,10,15,19H,6-9H2,1H3,(H,20,21,22,24);1H
InChIKeyUZGREUXBGOLTFG-UHFFFAOYSA-N
XLogP3.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride with MolForge

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Related Compounds

4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-propylbenzamide;hydrochloride
CID 120644118
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643371
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide
CID 120642634
3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120644384
4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120642156
1-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrrole-2-carboxamide
CID 120643132
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120644020
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 120643432
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (CID 120643906) is 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The InChIKey is UZGREUXBGOLTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5OS.ClH/c1-23-16(20-13(22-23)10-6-8-19-9-7-10)21-14(24)11-2-4-12(5-3-11)25-15(17)18;/h2-5,10,15,19H,6-9H2,1H3,(H,20,21,22,24);1H.
What are the key properties of 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride has a molecular weight of 403.89 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 120643906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).