3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H20Cl2N4O3S — CID 1255710

IUPAC3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H20Cl2N4O3S/c1-27-19(9-10-24-20(29)14-5-8-16(22)17(23)11-14)25-26-21(27)31-12-18(28)13-3-6-15(30-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)
InChIKeyYNPNZFQJSLHBNJ-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.08
Rot. Bonds9

About 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 1255710) has the molecular formula C21H20Cl2N4O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID1255710
Molecular FormulaC21H20Cl2N4O3S
Molecular Weight479.39 g/mol
Exact Mass478.06
IUPAC Name3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H20Cl2N4O3S/c1-27-19(9-10-24-20(29)14-5-8-16(22)17(23)11-14)25-26-21(27)31-12-18(28)13-3-6-15(30-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)
InChIKeyYNPNZFQJSLHBNJ-UHFFFAOYSA-N
XLogP4.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 25246993
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2221966
N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3292881
3,4-dichloro-N-[2-[5-[2-(4-chloro-3-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3928987
N-[2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3424898
N-[2-[5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 17019683
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
CID 3900289
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-(4-chlorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4679213
4-fluoro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2978660
4-methoxy-N-[2-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3418705

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 1255710) is 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YNPNZFQJSLHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S/c1-27-19(9-10-24-20(29)14-5-8-16(22)17(23)11-14)25-26-21(27)31-12-18(28)13-3-6-15(30-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,24,29).
What are the key properties of 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 479.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 1255710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).