4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline

C15H15N5O — CID 53264640

IUPAC4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(OCc2nc(-c3ccc(N)cc3)n[nH]2)cc1
InChIInChI=1S/C15H15N5O/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9,16-17H2,(H,18,19,20)
InChIKeyRTIBAQHEOXLFEO-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.22
Rot. Bonds4

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

4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 53264640) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID53264640
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(OCc2nc(-c3ccc(N)cc3)n[nH]2)cc1
InChIInChI=1S/C15H15N5O/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9,16-17H2,(H,18,19,20)
InChIKeyRTIBAQHEOXLFEO-UHFFFAOYSA-N
XLogP2.22
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
4-[5-(naphthalen-2-yloxymethyl)-1H-1,2,4-triazol-3-yl]phenol
CID 918325
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline
CID 66487832
4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568531
2-[(4-aminophenoxy)methyl]-1H-imidazol-5-ol
CID 82470079
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512013
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264408
2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 50877471
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 53264640) is 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1ccc(OCc2nc(-c3ccc(N)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is RTIBAQHEOXLFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9,16-17H2,(H,18,19,20).
What are the key properties of 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline?
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 281.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 53264640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).