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

C13H16N4 — CID 114014065

IUPAC4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
SMILESCC(C)=CCn1cnc(-c2ccc(N)cc2)n1
InChIInChI=1S/C13H16N4/c1-10(2)7-8-17-9-15-13(16-17)11-3-5-12(14)6-4-11/h3-7,9H,8,14H2,1-2H3
InChIKeyJOLXAZKPAUYUOP-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.49
Rot. Bonds3

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

4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 114014065) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
PubChem CID114014065
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
SMILESCC(C)=CCn1cnc(-c2ccc(N)cc2)n1
InChIInChI=1S/C13H16N4/c1-10(2)7-8-17-9-15-13(16-17)11-3-5-12(14)6-4-11/h3-7,9H,8,14H2,1-2H3
InChIKeyJOLXAZKPAUYUOP-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.49
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

4-[1-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]aniline
CID 113384251
4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 102939598
ethane;2-methyl-1-[3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 143852028
4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
CID 113384295
1-ethyl-3-phenyl-1,2,4-triazole
CID 54474328
4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline
CID 113384290
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
3-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-1-ol
CID 141010071
4-(6-methylhepta-1,5-dien-2-yl)aniline
CID 142186727
4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384289
4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
CID 68773100
2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
CID 175079142

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline (CID 114014065) is 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline is CC(C)=CCn1cnc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is JOLXAZKPAUYUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10(2)7-8-17-9-15-13(16-17)11-3-5-12(14)6-4-11/h3-7,9H,8,14H2,1-2H3.
What are the key properties of 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline?
4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 228.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 114014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).