ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C23H25N3O3S — CID 9387443

IUPACethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n1C
InChIInChI=1S/C23H25N3O3S/c1-5-29-20(27)14-19-24-25-23(26(19)4)30-22(18-12-8-16(3)9-13-18)21(28)17-10-6-15(2)7-11-17/h6-13,22H,5,14H2,1-4H3/t22-/m1/s1
InChIKeyPJBVDFBNHFGDHH-JOCHJYFZSA-N
MW423.54 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387443) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387443
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n1C
InChIInChI=1S/C23H25N3O3S/c1-5-29-20(27)14-19-24-25-23(26(19)4)30-22(18-12-8-16(3)9-13-18)21(28)17-10-6-15(2)7-11-17/h6-13,22H,5,14H2,1-4H3/t22-/m1/s1
InChIKeyPJBVDFBNHFGDHH-JOCHJYFZSA-N
XLogP4.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204
ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387363
(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2406345
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-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695
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-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17489237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387443) is ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n1C.
What is the InChIKey of ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is PJBVDFBNHFGDHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-29-20(27)14-19-24-25-23(26(19)4)30-22(18-12-8-16(3)9-13-18)21(28)17-10-6-15(2)7-11-17/h6-13,22H,5,14H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 423.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).