[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate

C18H22N4O7 — CID 21345023

IUPAC[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
SMILESCC(OCc1ccccc1)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
InChIInChI=1S/C18H22N4O7/c1-10(27-7-11-5-3-2-4-6-11)18(26)28-8-12-13(23)14(24)17(29-12)22-9-20-16(21-22)15(19)25/h2-6,9-10,12-14,17,23-24H,7-8H2,1H3,(H2,19,25)
InChIKeyJAXMREUUEIUHHC-UHFFFAOYSA-N
MW406.40 g/mol
LogP-0.86
Rot. Bonds8

About [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate

[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate (PubChem CID 21345023) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate.

Molecular Properties

Compound Name[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
PubChem CID21345023
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
SMILESCC(OCc1ccccc1)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
InChIInChI=1S/C18H22N4O7/c1-10(27-7-11-5-3-2-4-6-11)18(26)28-8-12-13(23)14(24)17(29-12)22-9-20-16(21-22)15(19)25/h2-6,9-10,12-14,17,23-24H,7-8H2,1H3,(H2,19,25)
InChIKeyJAXMREUUEIUHHC-UHFFFAOYSA-N
XLogP-0.86
TPSA159.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate
CID 158312704
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate
CID 159814452
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,5R)-2,6-diamino-5-hydroxyhexanoate
CID 10221855
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10202960
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972

Frequently Asked Questions

What is the IUPAC name of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate?
The IUPAC name of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate (CID 21345023) is [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate.
What is the SMILES notation for [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate?
The canonical SMILES for [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate is CC(OCc1ccccc1)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O.
What is the InChIKey of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate?
The InChIKey is JAXMREUUEIUHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-10(27-7-11-5-3-2-4-6-11)18(26)28-8-12-13(23)14(24)17(29-12)22-9-20-16(21-22)15(19)25/h2-6,9-10,12-14,17,23-24H,7-8H2,1H3,(H2,19,25).
What are the key properties of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate?
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate has a molecular weight of 406.40 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate is sourced from PubChem (CID 21345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).