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

C18H24N4O6 — CID 126842903

IUPAC3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESO=C(CCc1cn(Cc2ccccc2)nn1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C18H24N4O6/c23-10-13-15(25)16(26)17(27)18(28-13)19-14(24)7-6-12-9-22(21-20-12)8-11-4-2-1-3-5-11/h1-5,9,13,15-18,23,25-27H,6-8,10H2,(H,19,24)/t13?,15-,16?,17?,18-/m1/s1
InChIKeyJPADIBLZAYYAJS-YNYVHNHTSA-N
MW392.41 g/mol
LogP-1.82
Rot. Bonds7

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

3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (PubChem CID 126842903) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.

Molecular Properties

Compound Name3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
PubChem CID126842903
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESO=C(CCc1cn(Cc2ccccc2)nn1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C18H24N4O6/c23-10-13-15(25)16(26)17(27)18(28-13)19-14(24)7-6-12-9-22(21-20-12)8-11-4-2-1-3-5-11/h1-5,9,13,15-18,23,25-27H,6-8,10H2,(H,19,24)/t13?,15-,16?,17?,18-/m1/s1
InChIKeyJPADIBLZAYYAJS-YNYVHNHTSA-N
XLogP-1.82
TPSA149.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The IUPAC name of 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (CID 126842903) is 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.
What is the SMILES notation for 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The canonical SMILES for 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is O=C(CCc1cn(Cc2ccccc2)nn1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The InChIKey is JPADIBLZAYYAJS-YNYVHNHTSA-N. The full InChI is InChI=1S/C18H24N4O6/c23-10-13-15(25)16(26)17(27)18(28-13)19-14(24)7-6-12-9-22(21-20-12)8-11-4-2-1-3-5-11/h1-5,9,13,15-18,23,25-27H,6-8,10H2,(H,19,24)/t13?,15-,16?,17?,18-/m1/s1.
What are the key properties of 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide has a molecular weight of 392.41 g/mol, XLogP of -1.82, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is sourced from PubChem (CID 126842903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).