2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H17N3O2S — CID 62986994

IUPAC2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CCn1cnnc1SCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-11(12-5-3-2-4-6-12)7-8-17-10-15-16-14(17)20-9-13(18)19/h2-6,10-11H,7-9H2,1H3,(H,18,19)
InChIKeyLYAWSRWNGLRJEN-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.65
Rot. Bonds7

About 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62986994) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62986994
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CCn1cnnc1SCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-11(12-5-3-2-4-6-12)7-8-17-10-15-16-14(17)20-9-13(18)19/h2-6,10-11H,7-9H2,1H3,(H,18,19)
InChIKeyLYAWSRWNGLRJEN-UHFFFAOYSA-N
XLogP2.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62986994) is 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(CCn1cnnc1SCC(=O)O)c1ccccc1.
What is the InChIKey of 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LYAWSRWNGLRJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11(12-5-3-2-4-6-12)7-8-17-10-15-16-14(17)20-9-13(18)19/h2-6,10-11H,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62986994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).