2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

About 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124559222) has the molecular formula C23H22Cl3N5O2S and a molecular weight of 538.89 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name	2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID	124559222
Molecular Formula	C23H22Cl3N5O2S
Molecular Weight	538.89 g/mol
Exact Mass	537.06
IUPAC Name	2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES	C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChI	InChI=1S/C23H22Cl3N5O2S/c1-4-10-31-21(14(3)27-22(33)16-9-8-15(24)11-18(16)26)29-30-23(31)34-12-20(32)28-19-7-5-6-17(25)13(19)2/h4-9,11,14H,1,10,12H2,2-3H3,(H,27,33)(H,28,32)/t14-/m0/s1
InChIKey	BTOAZYNQNOYNNN-AWEZNQCLSA-N
XLogP	5.95
TPSA	88.91 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.89
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124559222) is 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is BTOAZYNQNOYNNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2S/c1-4-10-31-21(14(3)27-22(33)16-9-8-15(24)11-18(16)26)29-30-23(31)34-12-20(32)28-19-7-5-6-17(25)13(19)2/h4-9,11,14H,1,10,12H2,2-3H3,(H,27,33)(H,28,32)/t14-/m0/s1.

What are the key properties of 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 538.89 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124559222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).