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

C21H21Cl2N5O3S — CID 5155130

IUPAC2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3Cl)n2C)c1
InChIInChI=1S/C21H21Cl2N5O3S/c1-12(24-20(30)16-8-7-13(22)9-17(16)23)19-26-27-21(28(19)2)32-11-18(29)25-14-5-4-6-15(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyZNNYEZWIPFJBMU-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.35
Rot. Bonds8

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

2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 5155130) has the molecular formula C21H21Cl2N5O3S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID5155130
Molecular FormulaC21H21Cl2N5O3S
Molecular Weight494.40 g/mol
Exact Mass493.07
IUPAC Name2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3Cl)n2C)c1
InChIInChI=1S/C21H21Cl2N5O3S/c1-12(24-20(30)16-8-7-13(22)9-17(16)23)19-26-27-21(28(19)2)32-11-18(29)25-14-5-4-6-15(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyZNNYEZWIPFJBMU-UHFFFAOYSA-N
XLogP4.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379490
2,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2196594
2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126369597
2,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368320
4-chloro-N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1287237
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126359656
methyl 3-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126348517
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350799
4-chloro-N-[1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965868
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021697

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 5155130) is 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1cccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3Cl)n2C)c1.
What is the InChIKey of 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is ZNNYEZWIPFJBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3S/c1-12(24-20(30)16-8-7-13(22)9-17(16)23)19-26-27-21(28(19)2)32-11-18(29)25-14-5-4-6-15(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 494.40 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 5155130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).