2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C9H15N3O3S — CID 63098055

IUPAC2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCOC(CCSc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N3O3S/c1-3-15-7(8(13)14)4-5-16-9-11-10-6-12(9)2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyCAOOBKCLFOSRTB-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.79
Rot. Bonds7

About 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 63098055) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID63098055
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCOC(CCSc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N3O3S/c1-3-15-7(8(13)14)4-5-16-9-11-10-6-12(9)2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyCAOOBKCLFOSRTB-UHFFFAOYSA-N
XLogP0.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133
2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63097909
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
CID 106808273
ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
CID 56866166
2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63099476
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 63098055) is 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCOC(CCSc1nncn1C)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is CAOOBKCLFOSRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-3-15-7(8(13)14)4-5-16-9-11-10-6-12(9)2/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63098055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).