2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid

C16H18N4O5 — CID 91796097

IUPAC2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccccc1-c1ncn[nH]1
InChIInChI=1S/C16H18N4O5/c21-14(22)8-25-13-7-24-6-5-12(13)19-16(23)11-4-2-1-3-10(11)15-17-9-18-20-15/h1-4,9,12-13H,5-8H2,(H,19,23)(H,21,22)(H,17,18,20)/t12-,13-/m1/s1
InChIKeyUJFNSLRRHKYQKD-CHWSQXEVSA-N
MW346.34 g/mol
LogP0.46
Rot. Bonds6

About 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid (PubChem CID 91796097) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid
PubChem CID91796097
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccccc1-c1ncn[nH]1
InChIInChI=1S/C16H18N4O5/c21-14(22)8-25-13-7-24-6-5-12(13)19-16(23)11-4-2-1-3-10(11)15-17-9-18-20-15/h1-4,9,12-13H,5-8H2,(H,19,23)(H,21,22)(H,17,18,20)/t12-,13-/m1/s1
InChIKeyUJFNSLRRHKYQKD-CHWSQXEVSA-N
XLogP0.46
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid (CID 91796097) is 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccccc1-c1ncn[nH]1.
What is the InChIKey of 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid?
The InChIKey is UJFNSLRRHKYQKD-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18N4O5/c21-14(22)8-25-13-7-24-6-5-12(13)19-16(23)11-4-2-1-3-10(11)15-17-9-18-20-15/h1-4,9,12-13H,5-8H2,(H,19,23)(H,21,22)(H,17,18,20)/t12-,13-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid has a molecular weight of 346.34 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91796097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).