aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole

C15H24N4 — CID 178119125

IUPACaniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
SMILESCCC(CC)Cc1nncn1C.Nc1ccccc1
InChIInChI=1S/C9H17N3.C6H7N/c1-4-8(5-2)6-9-11-10-7-12(9)3;7-6-4-2-1-3-5-6/h7-8H,4-6H2,1-3H3;1-5H,7H2
InChIKeyKMUGFDFQKXTDOU-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.06
Rot. Bonds4

About aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole

aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole (PubChem CID 178119125) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameaniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
PubChem CID178119125
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Nameaniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
SMILESCCC(CC)Cc1nncn1C.Nc1ccccc1
InChIInChI=1S/C9H17N3.C6H7N/c1-4-8(5-2)6-9-11-10-7-12(9)3;7-6-4-2-1-3-5-6/h7-8H,4-6H2,1-3H3;1-5H,7H2
InChIKeyKMUGFDFQKXTDOU-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.06
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-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 81072054
3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
CID 178119274
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62693867
4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602553
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82469730
[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
CID 81317863
3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 171753484
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63747212
4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 113301354
(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 61164027

Frequently Asked Questions

What is the IUPAC name of aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole?
The IUPAC name of aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole (CID 178119125) is aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole is CCC(CC)Cc1nncn1C.Nc1ccccc1.
What is the InChIKey of aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole?
The InChIKey is KMUGFDFQKXTDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.C6H7N/c1-4-8(5-2)6-9-11-10-7-12(9)3;7-6-4-2-1-3-5-6/h7-8H,4-6H2,1-3H3;1-5H,7H2.
What are the key properties of aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole?
aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole has a molecular weight of 260.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 178119125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).