2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline

C15H13ClN4O — CID 66487832

IUPAC2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H13ClN4O/c16-11-7-5-10(6-8-11)15-18-14(19-20-15)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2,(H,18,19,20)
InChIKeyKQTOUKQLHLJABM-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.29
Rot. Bonds4

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

2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline (PubChem CID 66487832) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline
PubChem CID66487832
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H13ClN4O/c16-11-7-5-10(6-8-11)15-18-14(19-20-15)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2,(H,18,19,20)
InChIKeyKQTOUKQLHLJABM-UHFFFAOYSA-N
XLogP3.29
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029346
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
4-[5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 4730486
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 4730484
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
5-[(2-methylphenoxy)methyl]-3-(2-methylphenyl)-1H-1,2,4-triazole
CID 918344
2-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037655
2-[(4,5-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
CID 115911857
2-chloro-5-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568723
2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852124

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline (CID 66487832) is 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline is Nc1ccccc1OCc1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline?
The InChIKey is KQTOUKQLHLJABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-11-7-5-10(6-8-11)15-18-14(19-20-15)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2,(H,18,19,20).
What are the key properties of 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline?
2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline has a molecular weight of 300.75 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline is sourced from PubChem (CID 66487832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).