3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide

C17H22N4O6 — CID 126842899

IUPAC3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESO=C(CCc1cn(-c2ccccc2)nn1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C17H22N4O6/c22-9-12-14(24)15(25)16(26)17(27-12)18-13(23)7-6-10-8-21(20-19-10)11-4-2-1-3-5-11/h1-5,8,12,14-17,22,24-26H,6-7,9H2,(H,18,23)/t12?,14-,15?,16?,17-/m1/s1
InChIKeyPQUFOGBSOKMUHX-KOQIVIGESA-N
MW378.39 g/mol
LogP-1.88
Rot. Bonds6

About 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide

3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (PubChem CID 126842899) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.

Molecular Properties

Compound Name3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
PubChem CID126842899
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESO=C(CCc1cn(-c2ccccc2)nn1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C17H22N4O6/c22-9-12-14(24)15(25)16(26)17(27-12)18-13(23)7-6-10-8-21(20-19-10)11-4-2-1-3-5-11/h1-5,8,12,14-17,22,24-26H,6-7,9H2,(H,18,23)/t12?,14-,15?,16?,17-/m1/s1
InChIKeyPQUFOGBSOKMUHX-KOQIVIGESA-N
XLogP-1.88
TPSA149.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
CID 72543874
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-(2-methoxyphenyl)-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 101118546
4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
CID 86579654
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 11716276
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
CID 72999131
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The IUPAC name of 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (CID 126842899) is 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.
What is the SMILES notation for 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The canonical SMILES for 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is O=C(CCc1cn(-c2ccccc2)nn1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The InChIKey is PQUFOGBSOKMUHX-KOQIVIGESA-N. The full InChI is InChI=1S/C17H22N4O6/c22-9-12-14(24)15(25)16(26)17(27-12)18-13(23)7-6-10-8-21(20-19-10)11-4-2-1-3-5-11/h1-5,8,12,14-17,22,24-26H,6-7,9H2,(H,18,23)/t12?,14-,15?,16?,17-/m1/s1.
What are the key properties of 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide has a molecular weight of 378.39 g/mol, XLogP of -1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is sourced from PubChem (CID 126842899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).