2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H17N3O2S2 — CID 115393130

IUPAC2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccsc1-c1nnc(SCC(=O)O)n1CC(C)C
InChIInChI=1S/C13H17N3O2S2/c1-8(2)6-16-12(11-9(3)4-5-19-11)14-15-13(16)20-7-10(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyQZWOZDDUBBLZIY-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.15
Rot. Bonds6

About 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115393130) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115393130
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccsc1-c1nnc(SCC(=O)O)n1CC(C)C
InChIInChI=1S/C13H17N3O2S2/c1-8(2)6-16-12(11-9(3)4-5-19-11)14-15-13(16)20-7-10(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyQZWOZDDUBBLZIY-UHFFFAOYSA-N
XLogP3.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393174
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-[[5-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393135
2-[[4-(2-methylpropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393237
2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392950
2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55238398
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115393130) is 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccsc1-c1nnc(SCC(=O)O)n1CC(C)C.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QZWOZDDUBBLZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-8(2)6-16-12(11-9(3)4-5-19-11)14-15-13(16)20-7-10(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 311.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115393130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).