5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine

C9H10N4O — CID 3780076

IUPAC5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C9H10N4O/c10-9-11-8(12-13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyXXHUVGCYCSAISW-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.97
Rot. Bonds3

About 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine

5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 3780076) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
PubChem CID3780076
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C9H10N4O/c10-9-11-8(12-13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyXXHUVGCYCSAISW-UHFFFAOYSA-N
XLogP0.97
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine (CID 3780076) is 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is XXHUVGCYCSAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c10-9-11-8(12-13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13).
What are the key properties of 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 190.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).