2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid

C10H16N4O3S — CID 43241062

IUPAC2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESCC(C)n1cnnc1SCC(=O)N(C)CC(=O)O
InChIInChI=1S/C10H16N4O3S/c1-7(2)14-6-11-12-10(14)18-5-8(15)13(3)4-9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeySYXCHKRHDLYLBI-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.49
Rot. Bonds6

About 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid

2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (PubChem CID 43241062) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
PubChem CID43241062
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESCC(C)n1cnnc1SCC(=O)N(C)CC(=O)O
InChIInChI=1S/C10H16N4O3S/c1-7(2)14-6-11-12-10(14)18-5-8(15)13(3)4-9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeySYXCHKRHDLYLBI-UHFFFAOYSA-N
XLogP0.49
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (CID 43241062) is 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is CC(C)n1cnnc1SCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The InChIKey is SYXCHKRHDLYLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-7(2)14-6-11-12-10(14)18-5-8(15)13(3)4-9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid has a molecular weight of 272.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 43241062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).