N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H16Cl2FN5OS — CID 16532790

IUPACN-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C22H16Cl2FN5OS/c1-13-16(23)3-2-4-19(13)30-21(14-7-9-26-10-8-14)28-29-22(30)32-12-20(31)27-18-6-5-15(25)11-17(18)24/h2-11H,12H2,1H3,(H,27,31)
InChIKeyBFXAUUUVPYJUCO-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.81
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16532790) has the molecular formula C22H16Cl2FN5OS and a molecular weight of 488.38 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16532790
Molecular FormulaC22H16Cl2FN5OS
Molecular Weight488.38 g/mol
Exact Mass487.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C22H16Cl2FN5OS/c1-13-16(23)3-2-4-19(13)30-21(14-7-9-26-10-8-14)28-29-22(30)32-12-20(31)27-18-6-5-15(25)11-17(18)24/h2-11H,12H2,1H3,(H,27,31)
InChIKeyBFXAUUUVPYJUCO-UHFFFAOYSA-N
XLogP5.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23762772
N-(2-chloro-4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694810
N-(2-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516444
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837
N-(2-butan-2-ylphenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23877472
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16532822
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41299645
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31096368
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2416977
N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508908
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3889576
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3818678

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16532790) is N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccncc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BFXAUUUVPYJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5OS/c1-13-16(23)3-2-4-19(13)30-21(14-7-9-26-10-8-14)28-29-22(30)32-12-20(31)27-18-6-5-15(25)11-17(18)24/h2-11H,12H2,1H3,(H,27,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.38 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16532790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).