ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C17H21ClN4O3S — CID 9387705

IUPACethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)n1C
InChIInChI=1S/C17H21ClN4O3S/c1-5-25-15(23)9-14-20-21-17(22(14)4)26-11(3)16(24)19-13-8-6-7-12(18)10(13)2/h6-8,11H,5,9H2,1-4H3,(H,19,24)/t11-/m1/s1
InChIKeyJCVKTQMMFJBVTG-LLVKDONJSA-N
MW396.90 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387705) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387705
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Nameethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)n1C
InChIInChI=1S/C17H21ClN4O3S/c1-5-25-15(23)9-14-20-21-17(22(14)4)26-11(3)16(24)19-13-8-6-7-12(18)10(13)2/h6-8,11H,5,9H2,1-4H3,(H,19,24)/t11-/m1/s1
InChIKeyJCVKTQMMFJBVTG-LLVKDONJSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387448
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387748
ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387722
ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 46528146
ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 42921120
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
N-(3-chloro-2-methylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630033
N-(3-chloro-2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46629612
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 9308695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387705) is ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)n1C.
What is the InChIKey of ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is JCVKTQMMFJBVTG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-5-25-15(23)9-14-20-21-17(22(14)4)26-11(3)16(24)19-13-8-6-7-12(18)10(13)2/h6-8,11H,5,9H2,1-4H3,(H,19,24)/t11-/m1/s1.
What are the key properties of ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 396.90 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).