N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20ClFN6O2S — CID 53127661

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nn(C)cc2-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1
InChIInChI=1S/C22H20ClFN6O2S/c1-29-11-16(20(28-29)13-5-4-6-15(9-13)32-3)21-26-27-22(30(21)2)33-12-19(31)25-14-7-8-18(24)17(23)10-14/h4-11H,12H2,1-3H3,(H,25,31)
InChIKeyWWJNUTJWTVLMGR-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.41
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53127661) has the molecular formula C22H20ClFN6O2S and a molecular weight of 486.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53127661
Molecular FormulaC22H20ClFN6O2S
Molecular Weight486.96 g/mol
Exact Mass486.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nn(C)cc2-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1
InChIInChI=1S/C22H20ClFN6O2S/c1-29-11-16(20(28-29)13-5-4-6-15(9-13)32-3)21-26-27-22(30(21)2)33-12-19(31)25-14-7-8-18(24)17(23)10-14/h4-11H,12H2,1-3H3,(H,25,31)
InChIKeyWWJNUTJWTVLMGR-UHFFFAOYSA-N
XLogP4.41
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53127661) is N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-c2nn(C)cc2-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WWJNUTJWTVLMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S/c1-29-11-16(20(28-29)13-5-4-6-15(9-13)32-3)21-26-27-22(30(21)2)33-12-19(31)25-14-7-8-18(24)17(23)10-14/h4-11H,12H2,1-3H3,(H,25,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53127661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).