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

C16H18N4O2S — CID 4008634

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C16H18N4O2S/c1-4-20-15(18-19-16(20)23-8-14(21)22)11-5-6-13-12(7-11)9(2)10(3)17-13/h5-7,17H,4,8H2,1-3H3,(H,21,22)
InChIKeyNZQFOMPSUIJUPZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.24
Rot. Bonds5

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

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 4008634) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID4008634
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C16H18N4O2S/c1-4-20-15(18-19-16(20)23-8-14(21)22)11-5-6-13-12(7-11)9(2)10(3)17-13/h5-7,17H,4,8H2,1-3H3,(H,21,22)
InChIKeyNZQFOMPSUIJUPZ-UHFFFAOYSA-N
XLogP3.24
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.24
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 4008634) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-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-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NZQFOMPSUIJUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-4-20-15(18-19-16(20)23-8-14(21)22)11-5-6-13-12(7-11)9(2)10(3)17-13/h5-7,17H,4,8H2,1-3H3,(H,21,22).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 330.41 g/mol, XLogP of 3.24, 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-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4008634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).