4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline

C13H16N4 — CID 113290774

IUPAC4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline
SMILESCCn1c(C)nnc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H16N4/c1-3-17-10(2)15-16-13(17)9-6-11-4-7-12(14)8-5-11/h4-9H,3,14H2,1-2H3/b9-6+
InChIKeyYZNVXSUVJJZUDF-RMKNXTFCSA-N
MW228.30 g/mol
LogP2.36
Rot. Bonds3

About 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline

4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline (PubChem CID 113290774) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline
PubChem CID113290774
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline
SMILESCCn1c(C)nnc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H16N4/c1-3-17-10(2)15-16-13(17)9-6-11-4-7-12(14)8-5-11/h4-9H,3,14H2,1-2H3/b9-6+
InChIKeyYZNVXSUVJJZUDF-RMKNXTFCSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
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-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
3-(4-Azido-phenyl)-5-[3-(2,5-dihydro-pyrrol-1-ylmethyl)-phenyl]-1-methyl-1H-[1,2,4]triazole
CID 44380025
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide
CID 2104479
4-(3-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 28065267
2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 853537
N-{[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-N-(4-methylphenyl)amine
CID 865477
Phosphonic diamide, P-(3-anilino-5-isopropyl-1,2,4-triazol-1(or 4)-yl)-N,N,N',N'-tetramethyl-
CID 115869
4-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)aniline
CID 746457

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline?
The IUPAC name of 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline (CID 113290774) is 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline is CCn1c(C)nnc1/C=C/c1ccc(N)cc1.
What is the InChIKey of 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline?
The InChIKey is YZNVXSUVJJZUDF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16N4/c1-3-17-10(2)15-16-13(17)9-6-11-4-7-12(14)8-5-11/h4-9H,3,14H2,1-2H3/b9-6+.
What are the key properties of 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline?
4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline has a molecular weight of 228.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethenyl]aniline is sourced from PubChem (CID 113290774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).