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

C22H22ClN7OS — CID 16532822

IUPAC2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccnn2C(C)C)nnc1-c1ccncc1
InChIInChI=1S/C22H22ClN7OS/c1-14(2)30-19(9-12-25-30)26-20(31)13-32-22-28-27-21(16-7-10-24-11-8-16)29(22)18-6-4-5-17(23)15(18)3/h4-12,14H,13H2,1-3H3,(H,26,31)
InChIKeyGYCLUKWFNBDRJK-UHFFFAOYSA-N
MW467.99 g/mol
LogP4.80
Rot. Bonds7

About 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

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 (PubChem CID 16532822) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID16532822
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccnn2C(C)C)nnc1-c1ccncc1
InChIInChI=1S/C22H22ClN7OS/c1-14(2)30-19(9-12-25-30)26-20(31)13-32-22-28-27-21(16-7-10-24-11-8-16)29(22)18-6-4-5-17(23)15(18)3/h4-12,14H,13H2,1-3H3,(H,26,31)
InChIKeyGYCLUKWFNBDRJK-UHFFFAOYSA-N
XLogP4.80
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 16532754
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2594963
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]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8911193
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16532767
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccnn2C(C)C)nnc1-c1ccncc1.
What is the InChIKey of 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?
The InChIKey is GYCLUKWFNBDRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-14(2)30-19(9-12-25-30)26-20(31)13-32-22-28-27-21(16-7-10-24-11-8-16)29(22)18-6-4-5-17(23)15(18)3/h4-12,14H,13H2,1-3H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 467.99 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16532822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).