N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

C22H23Cl2N5O4S — CID 3965783

IUPACN-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2N5O4S/c1-4-29-18(11-25-21(31)13-8-9-16(32-2)17(10-13)33-3)27-28-22(29)34-12-19(30)26-15-7-5-6-14(23)20(15)24/h5-10H,4,11-12H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyBKONWCOPQUOLKM-UHFFFAOYSA-N
MW524.43 g/mol
LogP4.28
Rot. Bonds10

About N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 3965783) has the molecular formula C22H23Cl2N5O4S and a molecular weight of 524.43 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID3965783
Molecular FormulaC22H23Cl2N5O4S
Molecular Weight524.43 g/mol
Exact Mass523.08
IUPAC NameN-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2N5O4S/c1-4-29-18(11-25-21(31)13-8-9-16(32-2)17(10-13)33-3)27-28-22(29)34-12-19(30)26-15-7-5-6-14(23)20(15)24/h5-10H,4,11-12H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyBKONWCOPQUOLKM-UHFFFAOYSA-N
XLogP4.28
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126360969
N-[[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 2944982
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 1021751
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126062840
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126348874
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126368618
N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099178
2-chloro-N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358534
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3974428

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 3965783) is N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is BKONWCOPQUOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O4S/c1-4-29-18(11-25-21(31)13-8-9-16(32-2)17(10-13)33-3)27-28-22(29)34-12-19(30)26-15-7-5-6-14(23)20(15)24/h5-10H,4,11-12H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 524.43 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).