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

C10H18N4 — CID 79286203

IUPACN-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc(C)n1C(C)C
InChIInChI=1S/C10H18N4/c1-5-6-11-7-10-13-12-9(4)14(10)8(2)3/h5,8,11H,1,6-7H2,2-4H3
InChIKeyKCZOADIAFKBFJW-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.44
Rot. Bonds5

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

N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine (PubChem CID 79286203) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
PubChem CID79286203
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC NameN-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc(C)n1C(C)C
InChIInChI=1S/C10H18N4/c1-5-6-11-7-10-13-12-9(4)14(10)8(2)3/h5,8,11H,1,6-7H2,2-4H3
InChIKeyKCZOADIAFKBFJW-UHFFFAOYSA-N
XLogP1.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.44
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-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine (CID 79286203) is N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine is C=CCNCc1nnc(C)n1C(C)C.
What is the InChIKey of N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The InChIKey is KCZOADIAFKBFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-5-6-11-7-10-13-12-9(4)14(10)8(2)3/h5,8,11H,1,6-7H2,2-4H3.
What are the key properties of N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine has a molecular weight of 194.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 79286203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).