5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine

C18H19ClN4O — CID 17128189

IUPAC5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
SMILESCCCCOc1cccc(-c2nc(Nc3ccc(Cl)cc3)n[nH]2)c1
InChIInChI=1S/C18H19ClN4O/c1-2-3-11-24-16-6-4-5-13(12-16)17-21-18(23-22-17)20-15-9-7-14(19)8-10-15/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,23)
InChIKeyPJRKPTHDSMVRDO-UHFFFAOYSA-N
MW342.83 g/mol
LogP5.05
Rot. Bonds7

About 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine

5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 17128189) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID17128189
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
SMILESCCCCOc1cccc(-c2nc(Nc3ccc(Cl)cc3)n[nH]2)c1
InChIInChI=1S/C18H19ClN4O/c1-2-3-11-24-16-6-4-5-13(12-16)17-21-18(23-22-17)20-15-9-7-14(19)8-10-15/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,23)
InChIKeyPJRKPTHDSMVRDO-UHFFFAOYSA-N
XLogP5.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-morpholin-4-ylphenyl)-5-(3-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 17129734
5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 118135330
4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162629868
5-(4-bromophenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128167
4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid
CID 71563760
2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58789715
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529706
3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
CID 54800672
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
3-hexoxy-N-(4-phenylphenyl)aniline
CID 90222153
5-(1-benzofuran-2-yl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128196
N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850659

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine (CID 17128189) is 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine is CCCCOc1cccc(-c2nc(Nc3ccc(Cl)cc3)n[nH]2)c1.
What is the InChIKey of 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is PJRKPTHDSMVRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-2-3-11-24-16-6-4-5-13(12-16)17-21-18(23-22-17)20-15-9-7-14(19)8-10-15/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine?
5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 342.83 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 17128189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).