2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C13H19N5O2S — CID 106303694

IUPAC2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCCn1cnnc1Cn1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C13H19N5O2S/c1-4-17-8-15-16-11(17)6-18-10(9(2)3)5-14-13(18)21-7-12(19)20/h5,8-9H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyAMKAMCKBDCPNOX-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.84
Rot. Bonds7

About 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 106303694) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID106303694
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCCn1cnnc1Cn1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C13H19N5O2S/c1-4-17-8-15-16-11(17)6-18-10(9(2)3)5-14-13(18)21-7-12(19)20/h5,8-9H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyAMKAMCKBDCPNOX-UHFFFAOYSA-N
XLogP1.84
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106038658
2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863586
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 106302145
2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863584
2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865339
2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 103112897
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83143330

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 106303694) is 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CCn1cnnc1Cn1c(C(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is AMKAMCKBDCPNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-4-17-8-15-16-11(17)6-18-10(9(2)3)5-14-13(18)21-7-12(19)20/h5,8-9H,4,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 309.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106303694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).