N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

C20H20ClN5O3S — CID 4539605

IUPACN-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C
InChIInChI=1S/C20H20ClN5O3S/c1-26-17(11-22-19(28)15-5-3-4-6-16(15)29-2)24-25-20(26)30-12-18(27)23-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyYFGWRHASOHKAEP-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.14
Rot. Bonds8

About N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 4539605) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
PubChem CID4539605
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC NameN-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C
InChIInChI=1S/C20H20ClN5O3S/c1-26-17(11-22-19(28)15-5-3-4-6-16(15)29-2)24-25-20(26)30-12-18(27)23-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyYFGWRHASOHKAEP-UHFFFAOYSA-N
XLogP3.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide with MolForge

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Related Compounds

2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126332466
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 5024552
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126350000
2-bromo-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220000
2,4-dichloro-N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126361584
methyl 4-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126356687
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
2-fluoro-N-[[4-methyl-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 17019494
N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126168835
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1289966

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 4539605) is N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C.
What is the InChIKey of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
The InChIKey is YFGWRHASOHKAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-26-17(11-22-19(28)15-5-3-4-6-16(15)29-2)24-25-20(26)30-12-18(27)23-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 445.93 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 4539605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).