4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline

C13H18N4 — CID 82474591

IUPAC4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline
SMILESCc1nnc(C(C)Cc2ccc(N)cc2)n1C
InChIInChI=1S/C13H18N4/c1-9(13-16-15-10(2)17(13)3)8-11-4-6-12(14)7-5-11/h4-7,9H,8,14H2,1-3H3
InChIKeyAASOPOHAIPUVGT-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.05
Rot. Bonds3

About 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline

4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline (PubChem CID 82474591) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline
PubChem CID82474591
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline
SMILESCc1nnc(C(C)Cc2ccc(N)cc2)n1C
InChIInChI=1S/C13H18N4/c1-9(13-16-15-10(2)17(13)3)8-11-4-6-12(14)7-5-11/h4-7,9H,8,14H2,1-3H3
InChIKeyAASOPOHAIPUVGT-UHFFFAOYSA-N
XLogP2.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4,6-dimethylpyrimidin-2-yl)propyl]aniline
CID 82477603
4-[2-[2-[1-(4-aminophenyl)propan-2-yl]phenyl]propyl]aniline
CID 141439790
3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole
CID 23462388
4-[1-[3-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline;4-[1-[4-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline
CID 67706104
4-(2,2-dimethoxyethyl)aniline
CID 18173527
(4,5-dimethyl-1,2,4-triazol-3-yl)-(furan-2-yl)methanamine
CID 127016563
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
CID 90103594
4-(2-nitropropyl)aniline
CID 14004210
1-(4-aminophenyl)propane-2-sulfonamide
CID 66973712
4-[(Z)-2-methylpent-3-enyl]aniline
CID 83928464
1-(4-aminophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 106695441
4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]aniline
CID 43519618

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline?
The IUPAC name of 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline (CID 82474591) is 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline.
What is the SMILES notation for 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline?
The canonical SMILES for 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline is Cc1nnc(C(C)Cc2ccc(N)cc2)n1C.
What is the InChIKey of 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline?
The InChIKey is AASOPOHAIPUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-9(13-16-15-10(2)17(13)3)8-11-4-6-12(14)7-5-11/h4-7,9H,8,14H2,1-3H3.
What are the key properties of 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline?
4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline has a molecular weight of 230.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)propyl]aniline is sourced from PubChem (CID 82474591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).