2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H15N3O2S2 — CID 61474743

IUPAC2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C(C)Cc1ccsc1
InChIInChI=1S/C12H15N3O2S2/c1-8(5-10-3-4-18-6-10)15-9(2)13-14-12(15)19-7-11(16)17/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyUFGPJXRJCAYZFL-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.63
Rot. Bonds6

About 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61474743) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61474743
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C(C)Cc1ccsc1
InChIInChI=1S/C12H15N3O2S2/c1-8(5-10-3-4-18-6-10)15-9(2)13-14-12(15)19-7-11(16)17/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyUFGPJXRJCAYZFL-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-amino-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573725
2-[5-ethyl-1-(1-thiophen-3-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336894
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474640
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149433
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069
2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391748
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 66349975

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61474743) is 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1C(C)Cc1ccsc1.
What is the InChIKey of 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UFGPJXRJCAYZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-8(5-10-3-4-18-6-10)15-9(2)13-14-12(15)19-7-11(16)17/h3-4,6,8H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61474743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).