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

C15H18Cl2FN5O — CID 120643990

IUPAC3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN5O.ClH/c1-22-15(19-13(21-22)9-4-6-18-7-5-9)20-14(23)10-2-3-12(17)11(16)8-10;/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21,23);1H
InChIKeyHCDFRMPQSSLGEE-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.75
Rot. Bonds3

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

3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (PubChem CID 120643990) has the molecular formula C15H18Cl2FN5O and a molecular weight of 374.25 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
PubChem CID120643990
Molecular FormulaC15H18Cl2FN5O
Molecular Weight374.25 g/mol
Exact Mass373.09
IUPAC Name3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN5O.ClH/c1-22-15(19-13(21-22)9-4-6-18-7-5-9)20-14(23)10-2-3-12(17)11(16)8-10;/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21,23);1H
InChIKeyHCDFRMPQSSLGEE-UHFFFAOYSA-N
XLogP2.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120642156
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120643486
3-chloro-5-fluoro-2-hydroxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120641658
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120644020
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936
4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643906
2-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 120643347
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-propylbenzamide;hydrochloride
CID 120644118
3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120644384
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-phenoxybenzamide;hydrochloride
CID 120641846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The IUPAC name of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (CID 120643990) is 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The InChIKey is HCDFRMPQSSLGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O.ClH/c1-22-15(19-13(21-22)9-4-6-18-7-5-9)20-14(23)10-2-3-12(17)11(16)8-10;/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21,23);1H.
What are the key properties of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride has a molecular weight of 374.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 120643990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).