(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

C15H19N3O4S — CID 100516218

IUPAC(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCC[C@@H](Sc1n[nH]c(Cc2ccc(OC)c(OC)c2)n1)C(=O)O
InChIInChI=1S/C15H19N3O4S/c1-4-12(14(19)20)23-15-16-13(17-18-15)8-9-5-6-10(21-2)11(7-9)22-3/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,16,17,18)/t12-/m1/s1
InChIKeyBCIQDHUZBUZOCY-GFCCVEGCSA-N
MW337.40 g/mol
LogP2.37
Rot. Bonds8

About (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (PubChem CID 100516218) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
PubChem CID100516218
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCC[C@@H](Sc1n[nH]c(Cc2ccc(OC)c(OC)c2)n1)C(=O)O
InChIInChI=1S/C15H19N3O4S/c1-4-12(14(19)20)23-15-16-13(17-18-15)8-9-5-6-10(21-2)11(7-9)22-3/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,16,17,18)/t12-/m1/s1
InChIKeyBCIQDHUZBUZOCY-GFCCVEGCSA-N
XLogP2.37
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516083
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738901
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638
2-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733092
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 53008595
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 8708070
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The IUPAC name of (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (CID 100516218) is (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is CC[C@@H](Sc1n[nH]c(Cc2ccc(OC)c(OC)c2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The InChIKey is BCIQDHUZBUZOCY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-4-12(14(19)20)23-15-16-13(17-18-15)8-9-5-6-10(21-2)11(7-9)22-3/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,16,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid has a molecular weight of 337.40 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 100516218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).