N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine

C6H12N4O — CID 59706202

IUPACN-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine
SMILESCC(C)NCOc1ncn[nH]1
InChIInChI=1S/C6H12N4O/c1-5(2)8-4-11-6-7-3-9-10-6/h3,5,8H,4H2,1-2H3,(H,7,9,10)
InChIKeyXEMMKCHDFUKVRF-UHFFFAOYSA-N
MW156.19 g/mol
LogP0.14
Rot. Bonds4

About N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine

N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine (PubChem CID 59706202) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine
PubChem CID59706202
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC NameN-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine
SMILESCC(C)NCOc1ncn[nH]1
InChIInChI=1S/C6H12N4O/c1-5(2)8-4-11-6-7-3-9-10-6/h3,5,8H,4H2,1-2H3,(H,7,9,10)
InChIKeyXEMMKCHDFUKVRF-UHFFFAOYSA-N
XLogP0.14
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine (CID 59706202) is N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine is CC(C)NCOc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine?
The InChIKey is XEMMKCHDFUKVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-5(2)8-4-11-6-7-3-9-10-6/h3,5,8H,4H2,1-2H3,(H,7,9,10).
What are the key properties of N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine?
N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine has a molecular weight of 156.19 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yloxymethyl)propan-2-amine is sourced from PubChem (CID 59706202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).