(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine

C13H16N4 — CID 82204740

IUPAC(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine
SMILESC=CCn1nnc(CN)c1Cc1ccccc1
InChIInChI=1S/C13H16N4/c1-2-8-17-13(12(10-14)15-16-17)9-11-6-4-3-5-7-11/h2-7H,1,8-10,14H2
InChIKeyLSBWQVMWEFLPGO-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.51
Rot. Bonds5

About (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine

(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine (PubChem CID 82204740) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine
PubChem CID82204740
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine
SMILESC=CCn1nnc(CN)c1Cc1ccccc1
InChIInChI=1S/C13H16N4/c1-2-8-17-13(12(10-14)15-16-17)9-11-6-4-3-5-7-11/h2-7H,1,8-10,14H2
InChIKeyLSBWQVMWEFLPGO-UHFFFAOYSA-N
XLogP1.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152
(5-benzyl-1-ethyltriazol-4-yl)methanamine
CID 82207476
[5-(1H-indol-3-ylmethyl)-1-prop-2-enyltriazol-4-yl]methanamine
CID 82204738
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943407
(1-benzyl-5-propyltriazol-4-yl)methanamine
CID 82203130
[5-benzyl-1-(2-methylphenyl)triazol-4-yl]methanamine
CID 82198294
[1-benzyl-5-(1H-indol-3-ylmethyl)triazol-4-yl]methanamine
CID 94943128
4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
CID 94939643
[5-ethyl-1-(3-phenylpropyl)triazol-4-yl]methanamine
CID 82208944
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine
CID 82204774
[5-benzyl-1-(2-ethoxyphenyl)triazol-4-yl]methanamine
CID 94937910
[5-benzyl-1-(3-phenylpropyl)triazol-4-yl]methanol
CID 94944856

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine?
The IUPAC name of (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine (CID 82204740) is (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine.
What is the SMILES notation for (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine?
The canonical SMILES for (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine is C=CCn1nnc(CN)c1Cc1ccccc1.
What is the InChIKey of (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine?
The InChIKey is LSBWQVMWEFLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-8-17-13(12(10-14)15-16-17)9-11-6-4-3-5-7-11/h2-7H,1,8-10,14H2.
What are the key properties of (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine?
(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine has a molecular weight of 228.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine is sourced from PubChem (CID 82204740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).