3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one

C13H16N6O4 — CID 161227641

IUPAC3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(CO)N1.O=C1N=NC(COCc2ccccc2)N1
InChIInChI=1S/C10H11N3O2.C3H5N3O2/c14-10-11-9(12-13-10)7-15-6-8-4-2-1-3-5-8;7-1-2-4-3(8)6-5-2/h1-5,9H,6-7H2,(H,11,14);2,7H,1H2,(H,4,8)
InChIKeyUYIGWXBLFHZCEV-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.18
Rot. Bonds5

About 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one

3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one (PubChem CID 161227641) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one
PubChem CID161227641
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(CO)N1.O=C1N=NC(COCc2ccccc2)N1
InChIInChI=1S/C10H11N3O2.C3H5N3O2/c14-10-11-9(12-13-10)7-15-6-8-4-2-1-3-5-8;7-1-2-4-3(8)6-5-2/h1-5,9H,6-7H2,(H,11,14);2,7H,1H2,(H,4,8)
InChIKeyUYIGWXBLFHZCEV-UHFFFAOYSA-N
XLogP1.18
TPSA137.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one (CID 161227641) is 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one is O=C1N=NC(CO)N1.O=C1N=NC(COCc2ccccc2)N1.
What is the InChIKey of 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UYIGWXBLFHZCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2.C3H5N3O2/c14-10-11-9(12-13-10)7-15-6-8-4-2-1-3-5-8;7-1-2-4-3(8)6-5-2/h1-5,9H,6-7H2,(H,11,14);2,7H,1H2,(H,4,8).
What are the key properties of 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one?
3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 320.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 161227641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).