N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine

C8H14N4 — CID 115277885

IUPACN-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(C)nn1C
InChIInChI=1S/C8H14N4/c1-4-5-9-6-8-10-7(2)11-12(8)3/h4,9H,1,5-6H2,2-3H3
InChIKeyRKHGDYNVHBDNCF-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.40
Rot. Bonds4

About N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine

N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine (PubChem CID 115277885) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
PubChem CID115277885
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC NameN-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(C)nn1C
InChIInChI=1S/C8H14N4/c1-4-5-9-6-8-10-7(2)11-12(8)3/h4,9H,1,5-6H2,2-3H3
InChIKeyRKHGDYNVHBDNCF-UHFFFAOYSA-N
XLogP0.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine (CID 115277885) is N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine is C=CCNCc1nc(C)nn1C.
What is the InChIKey of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The InChIKey is RKHGDYNVHBDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-4-5-9-6-8-10-7(2)11-12(8)3/h4,9H,1,5-6H2,2-3H3.
What are the key properties of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine has a molecular weight of 166.23 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115277885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).