2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid

C10H16N4O3S — CID 114238096

IUPAC2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCSCCCN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C10H16N4O3S/c1-13(4-3-5-18-2)10(17)8-6-14(12-11-8)7-9(15)16/h6H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyDBVRFOINRGQFHL-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.19
Rot. Bonds7

About 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 114238096) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID114238096
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCSCCCN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C10H16N4O3S/c1-13(4-3-5-18-2)10(17)8-6-14(12-11-8)7-9(15)16/h6H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyDBVRFOINRGQFHL-UHFFFAOYSA-N
XLogP0.19
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
2-[4-[methyl(2-propan-2-yloxyethyl)carbamoyl]triazol-1-yl]acetic acid
CID 81062076
2-[4-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289613
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 66288132
2-[4-[methyl(pyridin-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66291027
2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288359
2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289181
2-[4-[cyclopropylmethyl(propan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66288762
2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288357
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112658923
2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid (CID 114238096) is 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid is CSCCCN(C)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is DBVRFOINRGQFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-13(4-3-5-18-2)10(17)8-6-14(12-11-8)7-9(15)16/h6H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 272.33 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 114238096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).