2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one

C7H12N4O — CID 103072853

IUPAC2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESC=C(CN)Cn1ncn(C)c1=O
InChIInChI=1S/C7H12N4O/c1-6(3-8)4-11-7(12)10(2)5-9-11/h5H,1,3-4,8H2,2H3
InChIKeyFVUYUKYXHIEQIT-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.90
Rot. Bonds3

About 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 103072853) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID103072853
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESC=C(CN)Cn1ncn(C)c1=O
InChIInChI=1S/C7H12N4O/c1-6(3-8)4-11-7(12)10(2)5-9-11/h5H,1,3-4,8H2,2H3
InChIKeyFVUYUKYXHIEQIT-UHFFFAOYSA-N
XLogP-0.90
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one (CID 103072853) is 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one is C=C(CN)Cn1ncn(C)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is FVUYUKYXHIEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-6(3-8)4-11-7(12)10(2)5-9-11/h5H,1,3-4,8H2,2H3.
What are the key properties of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 168.20 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 103072853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).