2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C22H25ClN4OS — CID 2485543

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H25ClN4OS/c1-14-17(23)7-6-8-18(14)24-19(28)13-29-21-26-25-20(27(21)5)15-9-11-16(12-10-15)22(2,3)4/h6-12H,13H2,1-5H3,(H,24,28)
InChIKeyJSMUDPPHLAOLDE-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.47
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 2485543) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID2485543
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H25ClN4OS/c1-14-17(23)7-6-8-18(14)24-19(28)13-29-21-26-25-20(27(21)5)15-9-11-16(12-10-15)22(2,3)4/h6-12H,13H2,1-5H3,(H,24,28)
InChIKeyJSMUDPPHLAOLDE-UHFFFAOYSA-N
XLogP5.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2460888
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3766797
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 17305168
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3911604
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4241490
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500533
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
N-(3-chloro-2-methylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113005
N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17379418
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 2485543) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is JSMUDPPHLAOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-14-17(23)7-6-8-18(14)24-19(28)13-29-21-26-25-20(27(21)5)15-9-11-16(12-10-15)22(2,3)4/h6-12H,13H2,1-5H3,(H,24,28).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 428.99 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 2485543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).