4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine

C24H29N6S+ — CID 58910543

IUPAC4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4c[n+](CC)cn4)cc3)cs2)c(C)c1
InChIInChI=1S/C24H29N6S/c1-5-28-16-25-30(17-28)20-10-8-19(9-11-20)23-15-31-24(27-23)26-22-13-12-21(14-18(22)4)29(6-2)7-3/h8-17H,5-7H2,1-4H3,(H,26,27)/q+1
InChIKeyGJEOWFJVADAYHW-UHFFFAOYSA-N
MW433.61 g/mol
LogP5.20
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine

4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine (PubChem CID 58910543) has the molecular formula C24H29N6S+ and a molecular weight of 433.61 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
PubChem CID58910543
Molecular FormulaC24H29N6S+
Molecular Weight433.61 g/mol
Exact Mass433.22
IUPAC Name4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4c[n+](CC)cn4)cc3)cs2)c(C)c1
InChIInChI=1S/C24H29N6S/c1-5-28-16-25-30(17-28)20-10-8-19(9-11-20)23-15-31-24(27-23)26-22-13-12-21(14-18(22)4)29(6-2)7-3/h8-17H,5-7H2,1-4H3,(H,26,27)/q+1
InChIKeyGJEOWFJVADAYHW-UHFFFAOYSA-N
XLogP5.20
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine (CID 58910543) is 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4c[n+](CC)cn4)cc3)cs2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
The InChIKey is GJEOWFJVADAYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N6S/c1-5-28-16-25-30(17-28)20-10-8-19(9-11-20)23-15-31-24(27-23)26-22-13-12-21(14-18(22)4)29(6-2)7-3/h8-17H,5-7H2,1-4H3,(H,26,27)/q+1.
What are the key properties of 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine?
4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine has a molecular weight of 433.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 58910543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).