N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide

C18H24ClN5O4S — CID 30864484

IUPACN-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1Cl
InChIInChI=1S/C18H24ClN5O4S/c1-12-4-5-14(10-15(12)19)20-16(25)11-24-18(26)22(2)17(21-24)13-6-8-23(9-7-13)29(3,27)28/h4-5,10,13H,6-9,11H2,1-3H3,(H,20,25)
InChIKeyDETAPKVWCDKCGP-UHFFFAOYSA-N
MW441.94 g/mol
LogP1.32
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide (PubChem CID 30864484) has the molecular formula C18H24ClN5O4S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide
PubChem CID30864484
Molecular FormulaC18H24ClN5O4S
Molecular Weight441.94 g/mol
Exact Mass441.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1Cl
InChIInChI=1S/C18H24ClN5O4S/c1-12-4-5-14(10-15(12)19)20-16(25)11-24-18(26)22(2)17(21-24)13-6-8-23(9-7-13)29(3,27)28/h4-5,10,13H,6-9,11H2,1-3H3,(H,20,25)
InChIKeyDETAPKVWCDKCGP-UHFFFAOYSA-N
XLogP1.32
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide (CID 30864484) is N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide is Cc1ccc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
The InChIKey is DETAPKVWCDKCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O4S/c1-12-4-5-14(10-15(12)19)20-16(25)11-24-18(26)22(2)17(21-24)13-6-8-23(9-7-13)29(3,27)28/h4-5,10,13H,6-9,11H2,1-3H3,(H,20,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide has a molecular weight of 441.94 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 30864484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).