1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine

C18H21N4O2+ — CID 158695674

IUPAC1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine
SMILESCCn1nc(-c2ccc(OC)cc2)[n+](N)c1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N4O2/c1-4-21-18(14-7-11-16(24-3)12-8-14)22(19)17(20-21)13-5-9-15(23-2)10-6-13/h5-12H,4,19H2,1-3H3/q+1
InChIKeyYDWBORMEVMPISL-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.26
Rot. Bonds5

About 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine

1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine (PubChem CID 158695674) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine
PubChem CID158695674
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine
SMILESCCn1nc(-c2ccc(OC)cc2)[n+](N)c1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N4O2/c1-4-21-18(14-7-11-16(24-3)12-8-14)22(19)17(20-21)13-5-9-15(23-2)10-6-13/h5-12H,4,19H2,1-3H3/q+1
InChIKeyYDWBORMEVMPISL-UHFFFAOYSA-N
XLogP2.26
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-ethyl-3-(4-methoxyphenyl)pyrazol-5-yl]methanamine
CID 84761591
1-ethyl-5-(4-methoxyphenyl)pyrazol-4-amine
CID 105471347
1-ethyl-5-(4-methoxyphenyl)triazol-4-amine
CID 105472459
1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine
CID 158935224
2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
CID 162403536
3-(4-methoxyphenyl)-1-propylpyrazol-5-amine
CID 61265330
4-(4-methoxyphenyl)-2-methyl-5-propyltriazole
CID 70307884
4-(2-aminopropan-2-yl)-2-ethyl-6-(4-methoxyphenyl)pyridazin-3-one
CID 82445115
4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
CID 71126308
4-(4-methoxyphenyl)-2-propan-2-yl-5-propyltriazole
CID 59661297
4-(4-methoxyphenyl)-6-propyl-1,3,5-triazin-2-amine
CID 55250868
3-butyl-5-(4-methoxyphenyl)-2-methylimidazol-4-amine
CID 55047732

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine (CID 158695674) is 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine is CCn1nc(-c2ccc(OC)cc2)[n+](N)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine?
The InChIKey is YDWBORMEVMPISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N4O2/c1-4-21-18(14-7-11-16(24-3)12-8-14)22(19)17(20-21)13-5-9-15(23-2)10-6-13/h5-12H,4,19H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine?
1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine has a molecular weight of 325.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 158695674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).