[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine

C13H12N4 — CID 129168097

IUPAC[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine
SMILESC=CC#Cc1ccc(-n2cc(CN)nn2)cc1
InChIInChI=1S/C13H12N4/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(9-14)15-16-17/h2,5-8,10H,1,9,14H2
InChIKeyQXRSQBIFMVNTFW-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.26
Rot. Bonds2

About [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine

[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine (PubChem CID 129168097) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine
PubChem CID129168097
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine
SMILESC=CC#Cc1ccc(-n2cc(CN)nn2)cc1
InChIInChI=1S/C13H12N4/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(9-14)15-16-17/h2,5-8,10H,1,9,14H2
InChIKeyQXRSQBIFMVNTFW-UHFFFAOYSA-N
XLogP1.26
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 178201309
[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine
CID 82199614
[1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 82199434
[1-(4-butoxyphenyl)triazol-4-yl]methanamine
CID 82200486
[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol
CID 144768553
[1-[4-(4-methylpiperidin-1-yl)phenyl]triazol-4-yl]methanamine
CID 82199390
4-[4-(bromomethyl)triazol-1-yl]benzonitrile
CID 121361256
[4-[4-(fluoromethyl)triazol-1-yl]phenyl]methanamine
CID 83854196
1-phenyl-4-prop-2-enyltriazole
CID 70124249
bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 161372896
[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 55029966
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
CID 134912505

Frequently Asked Questions

What is the IUPAC name of [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine (CID 129168097) is [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine is C=CC#Cc1ccc(-n2cc(CN)nn2)cc1.
What is the InChIKey of [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine?
The InChIKey is QXRSQBIFMVNTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(9-14)15-16-17/h2,5-8,10H,1,9,14H2.
What are the key properties of [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine?
[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine has a molecular weight of 224.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 129168097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).