1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide

C8H14N4O5 — CID 71163875

IUPAC1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(CO[C@H](CO)[C@H](O)CO)n1
InChIInChI=1S/C8H14N4O5/c9-7(16)8-10-3-12(11-8)4-17-6(2-14)5(15)1-13/h3,5-6,13-15H,1-2,4H2,(H2,9,16)/t5-,6-/m1/s1
InChIKeyQDYUXHRKUCLDIH-PHDIDXHHSA-N
MW246.22 g/mol
LogP-2.93
Rot. Bonds7

About 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide

1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 71163875) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide
PubChem CID71163875
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(CO[C@H](CO)[C@H](O)CO)n1
InChIInChI=1S/C8H14N4O5/c9-7(16)8-10-3-12(11-8)4-17-6(2-14)5(15)1-13/h3,5-6,13-15H,1-2,4H2,(H2,9,16)/t5-,6-/m1/s1
InChIKeyQDYUXHRKUCLDIH-PHDIDXHHSA-N
XLogP-2.93
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-2.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide (CID 71163875) is 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn(CO[C@H](CO)[C@H](O)CO)n1.
What is the InChIKey of 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QDYUXHRKUCLDIH-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H14N4O5/c9-7(16)8-10-3-12(11-8)4-17-6(2-14)5(15)1-13/h3,5-6,13-15H,1-2,4H2,(H2,9,16)/t5-,6-/m1/s1.
What are the key properties of 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide?
1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 246.22 g/mol, XLogP of -2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71163875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).