2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H23N3O3S — CID 71945374

IUPAC2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)O
InChIInChI=1S/C17H23N3O3S/c1-4-20-15(18-19-17(20)24-11-16(21)22)7-5-6-13-8-9-14(23-3)12(2)10-13/h8-10H,4-7,11H2,1-3H3,(H,21,22)
InChIKeyRFBMIXBIIPBAJH-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.97
Rot. Bonds9

About 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71945374) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71945374
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)O
InChIInChI=1S/C17H23N3O3S/c1-4-20-15(18-19-17(20)24-11-16(21)22)7-5-6-13-8-9-14(23-3)12(2)10-13/h8-10H,4-7,11H2,1-3H3,(H,21,22)
InChIKeyRFBMIXBIIPBAJH-UHFFFAOYSA-N
XLogP2.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[[2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3442016
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2205368
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4036437
2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
CID 94769435
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
CID 126354880
2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263444
N-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708074
2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
CID 931256
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[4-ethyl-5-(2-fluoro-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392533
2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3960173

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71945374) is 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RFBMIXBIIPBAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-20-15(18-19-17(20)24-11-16(21)22)7-5-6-13-8-9-14(23-3)12(2)10-13/h8-10H,4-7,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 349.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71945374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).