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

C15H16N4O2S — CID 4557030

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3C)cc2c1C
InChIInChI=1S/C15H16N4O2S/c1-8-9(2)16-12-5-4-10(6-11(8)12)14-17-18-15(19(14)3)22-7-13(20)21/h4-6,16H,7H2,1-3H3,(H,20,21)
InChIKeyHIGNIKAHZDELDM-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.76
Rot. Bonds4

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

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 4557030) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID4557030
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3C)cc2c1C
InChIInChI=1S/C15H16N4O2S/c1-8-9(2)16-12-5-4-10(6-11(8)12)14-17-18-15(19(14)3)22-7-13(20)21/h4-6,16H,7H2,1-3H3,(H,20,21)
InChIKeyHIGNIKAHZDELDM-UHFFFAOYSA-N
XLogP2.76
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.76
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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 4557030) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3C)cc2c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HIGNIKAHZDELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-8-9(2)16-12-5-4-10(6-11(8)12)14-17-18-15(19(14)3)22-7-13(20)21/h4-6,16H,7H2,1-3H3,(H,20,21).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 316.39 g/mol, XLogP of 2.76, 4 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4557030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).