3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline

C14H18N4 — CID 166080188

IUPAC3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline
SMILESC=C(C)CC(c1cccc(N)c1)c1nncn1C
InChIInChI=1S/C14H18N4/c1-10(2)7-13(14-17-16-9-18(14)3)11-5-4-6-12(15)8-11/h4-6,8-9,13H,1,7,15H2,2-3H3
InChIKeyFOLLYDRJIFQJRB-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.50
Rot. Bonds4

About 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline

3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline (PubChem CID 166080188) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline.

Molecular Properties

Compound Name3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline
PubChem CID166080188
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline
SMILESC=C(C)CC(c1cccc(N)c1)c1nncn1C
InChIInChI=1S/C14H18N4/c1-10(2)7-13(14-17-16-9-18(14)3)11-5-4-6-12(15)8-11/h4-6,8-9,13H,1,7,15H2,2-3H3
InChIKeyFOLLYDRJIFQJRB-UHFFFAOYSA-N
XLogP2.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
Phosphonic diamide, P-(3-anilino-5-isopropyl-1,2,4-triazol-1(or 4)-yl)-N,N,N',N'-tetramethyl-
CID 115869
3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline
CID 53399140
3-((4H-1,2,4-triazol-4-yl)methyl)aniline
CID 56828623
3-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 75427169
4-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 75466424
3-(2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)aniline
CID 80503694
4''-fluoro-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propyl]-[1,1''-biphenyl]-2-amine
CID 135347350

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline?
The IUPAC name of 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline (CID 166080188) is 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline.
What is the SMILES notation for 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline?
The canonical SMILES for 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline is C=C(C)CC(c1cccc(N)c1)c1nncn1C.
What is the InChIKey of 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline?
The InChIKey is FOLLYDRJIFQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-10(2)7-13(14-17-16-9-18(14)3)11-5-4-6-12(15)8-11/h4-6,8-9,13H,1,7,15H2,2-3H3.
What are the key properties of 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline?
3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline has a molecular weight of 242.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline is sourced from PubChem (CID 166080188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).