[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine

C8H11Cl3N4 — CID 82210912

IUPAC[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine
SMILESC=C(C)Cn1nnc(CN)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3N4/c1-5(2)4-15-7(8(9,10)11)6(3-12)13-14-15/h1,3-4,12H2,2H3
InChIKeyFXENBDQVEPMVOZ-UHFFFAOYSA-N
MW269.56 g/mol
LogP2.14
Rot. Bonds3

About [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine

[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine (PubChem CID 82210912) has the molecular formula C8H11Cl3N4 and a molecular weight of 269.56 g/mol. Its IUPAC name is [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine
PubChem CID82210912
Molecular FormulaC8H11Cl3N4
Molecular Weight269.56 g/mol
Exact Mass268.00
IUPAC Name[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine
SMILESC=C(C)Cn1nnc(CN)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3N4/c1-5(2)4-15-7(8(9,10)11)6(3-12)13-14-15/h1,3-4,12H2,2H3
InChIKeyFXENBDQVEPMVOZ-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
CID 82210147
[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
CID 82210887
[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
CID 82210868
[1-(2-methylprop-2-enyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82210644
1-(2-methylprop-2-enyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82210820
1-ethyl-4-propyl-5-(trichloromethyl)triazole
CID 69382017
4-ethyl-1-propyl-5-(trichloromethyl)triazole
CID 69388435
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94962754
[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
CID 82205459
3-[5-methyl-1-(2-methylprop-2-enyl)triazol-4-yl]propan-1-ol
CID 82210946
2-[4-(aminomethyl)-5-(trifluoromethyl)triazol-1-yl]ethanol
CID 82210146
[5-(3-chlorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210758

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine (CID 82210912) is [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine is C=C(C)Cn1nnc(CN)c1C(Cl)(Cl)Cl.
What is the InChIKey of [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The InChIKey is FXENBDQVEPMVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3N4/c1-5(2)4-15-7(8(9,10)11)6(3-12)13-14-15/h1,3-4,12H2,2H3.
What are the key properties of [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine has a molecular weight of 269.56 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82210912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).