4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline

C14H18N4O — CID 96665204

IUPAC4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline
SMILESCn1nc(CCOc2ccc(N)cc2)nc1C1CC1
InChIInChI=1S/C14H18N4O/c1-18-14(10-2-3-10)16-13(17-18)8-9-19-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9,15H2,1H3
InChIKeyPUTLMINJIWKOFW-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.90
Rot. Bonds5

About 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline

4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline (PubChem CID 96665204) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline
PubChem CID96665204
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline
SMILESCn1nc(CCOc2ccc(N)cc2)nc1C1CC1
InChIInChI=1S/C14H18N4O/c1-18-14(10-2-3-10)16-13(17-18)8-9-19-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9,15H2,1H3
InChIKeyPUTLMINJIWKOFW-UHFFFAOYSA-N
XLogP1.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-cyclopropyl-1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazole
CID 16996717
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]aniline
CID 55040511
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]aniline
CID 40788770
2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662776
4-[2-(5-methyl-1H-imidazol-2-yl)ethoxy]aniline
CID 82471920
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline (CID 96665204) is 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline is Cn1nc(CCOc2ccc(N)cc2)nc1C1CC1.
What is the InChIKey of 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline?
The InChIKey is PUTLMINJIWKOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-18-14(10-2-3-10)16-13(17-18)8-9-19-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9,15H2,1H3.
What are the key properties of 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline?
4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline has a molecular weight of 258.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)ethoxy]aniline is sourced from PubChem (CID 96665204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).