2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H18N4O2S — CID 5223757

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3-c3ccccc3)cc2c1C
InChIInChI=1S/C20H18N4O2S/c1-12-13(2)21-17-9-8-14(10-16(12)17)19-22-23-20(27-11-18(25)26)24(19)15-6-4-3-5-7-15/h3-10,21H,11H2,1-2H3,(H,25,26)
InChIKeyDVUNYKPPVSBOFE-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.21
Rot. Bonds5

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 5223757) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID5223757
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3-c3ccccc3)cc2c1C
InChIInChI=1S/C20H18N4O2S/c1-12-13(2)21-17-9-8-14(10-16(12)17)19-22-23-20(27-11-18(25)26)24(19)15-6-4-3-5-7-15/h3-10,21H,11H2,1-2H3,(H,25,26)
InChIKeyDVUNYKPPVSBOFE-UHFFFAOYSA-N
XLogP4.21
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 5223757) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3-c3ccccc3)cc2c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DVUNYKPPVSBOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-13(2)21-17-9-8-14(10-16(12)17)19-22-23-20(27-11-18(25)26)24(19)15-6-4-3-5-7-15/h3-10,21H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 378.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 5223757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).