ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate

C24H29N3O4S — CID 93117495

IUPACethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@@H](Sc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C24H29N3O4S/c1-6-8-21(23(28)31-7-2)32-24-26-25-22(27(24)18-12-9-16(3)10-13-18)17-11-14-19(29-4)20(15-17)30-5/h9-15,21H,6-8H2,1-5H3/t21-/m1/s1
InChIKeyXVUABYHFXBHKLQ-OAQYLSRUSA-N
MW455.58 g/mol
LogP5.08
Rot. Bonds10

About ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate

ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate (PubChem CID 93117495) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
PubChem CID93117495
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nameethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@@H](Sc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C24H29N3O4S/c1-6-8-21(23(28)31-7-2)32-24-26-25-22(27(24)18-12-9-16(3)10-13-18)17-11-14-19(29-4)20(15-17)30-5/h9-15,21H,6-8H2,1-5H3/t21-/m1/s1
InChIKeyXVUABYHFXBHKLQ-OAQYLSRUSA-N
XLogP5.08
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The IUPAC name of ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate (CID 93117495) is ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The canonical SMILES for ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate is CCC[C@@H](Sc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The InChIKey is XVUABYHFXBHKLQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-6-8-21(23(28)31-7-2)32-24-26-25-22(27(24)18-12-9-16(3)10-13-18)17-11-14-19(29-4)20(15-17)30-5/h9-15,21H,6-8H2,1-5H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate has a molecular weight of 455.58 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate is sourced from PubChem (CID 93117495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).