N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide

C21H22ClN5O3S — CID 6495603

IUPACN-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C
InChIInChI=1S/C21H22ClN5O3S/c1-13-8-9-17(30-3)16(10-13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-15-7-5-4-6-14(15)22/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyDFVJKVNEOOPVPJ-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.70
Rot. Bonds8

About N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide

N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 6495603) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
PubChem CID6495603
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC NameN-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C
InChIInChI=1S/C21H22ClN5O3S/c1-13-8-9-17(30-3)16(10-13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-15-7-5-4-6-14(15)22/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyDFVJKVNEOOPVPJ-UHFFFAOYSA-N
XLogP3.70
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 2978022
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126347824
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-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 3164743
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1287791
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365928
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 35395858
N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3969997
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 25239307

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (CID 6495603) is N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C.
What is the InChIKey of N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DFVJKVNEOOPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-13-8-9-17(30-3)16(10-13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-15-7-5-4-6-14(15)22/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 6495603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).