methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C18H21Cl2N3O2S — CID 7212161

IUPACmethyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(C2CCCCC2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-6-4-3-5-7-12)23(18)13-8-9-14(19)15(20)10-13/h8-12H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyKYBPSJAIOXBXSY-NSHDSACASA-N
MW414.36 g/mol
LogP5.28
Rot. Bonds5

About methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 7212161) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID7212161
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Namemethyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(C2CCCCC2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-6-4-3-5-7-12)23(18)13-8-9-14(19)15(20)10-13/h8-12H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyKYBPSJAIOXBXSY-NSHDSACASA-N
XLogP5.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591512
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765
methyl 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 24712205
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743275
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46685152
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 7743319
2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6969999
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16502715
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 46593897

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 7212161) is methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nnc(C2CCCCC2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is KYBPSJAIOXBXSY-NSHDSACASA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-6-4-3-5-7-12)23(18)13-8-9-14(19)15(20)10-13/h8-12H,3-7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 414.36 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 7212161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).