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

C10H16N4O4S — CID 83203424

IUPAC2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CCOC(N)=O
InChIInChI=1S/C10H16N4O4S/c1-6(2)8-12-13-10(19-5-7(15)16)14(8)3-4-18-9(11)17/h6H,3-5H2,1-2H3,(H2,11,17)(H,15,16)
InChIKeyBANJSMDHQZLJLV-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.67
Rot. Bonds7

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

2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83203424) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83203424
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CCOC(N)=O
InChIInChI=1S/C10H16N4O4S/c1-6(2)8-12-13-10(19-5-7(15)16)14(8)3-4-18-9(11)17/h6H,3-5H2,1-2H3,(H2,11,17)(H,15,16)
InChIKeyBANJSMDHQZLJLV-UHFFFAOYSA-N
XLogP0.67
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83203424) is 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1CCOC(N)=O.
What is the InChIKey of 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BANJSMDHQZLJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-6(2)8-12-13-10(19-5-7(15)16)14(8)3-4-18-9(11)17/h6H,3-5H2,1-2H3,(H2,11,17)(H,15,16).
What are the key properties of 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 288.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83203424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).