4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

C28H28N6S — CID 71449355

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(-c5ccccc5)nn4)cc3)cs2)c(C)c1
InChIInChI=1S/C28H28N6S/c1-4-33(5-2)24-15-16-25(20(3)17-24)29-28-30-27(19-35-28)22-11-13-23(14-12-22)34-18-26(31-32-34)21-9-7-6-8-10-21/h6-19H,4-5H2,1-3H3,(H,29,30)
InChIKeyOQWRXMKPDLRVEQ-UHFFFAOYSA-N
MW480.64 g/mol
LogP6.96
Rot. Bonds8

About 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 71449355) has the molecular formula C28H28N6S and a molecular weight of 480.64 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID71449355
Molecular FormulaC28H28N6S
Molecular Weight480.64 g/mol
Exact Mass480.21
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(-c5ccccc5)nn4)cc3)cs2)c(C)c1
InChIInChI=1S/C28H28N6S/c1-4-33(5-2)24-15-16-25(20(3)17-24)29-28-30-27(19-35-28)22-11-13-23(14-12-22)34-18-26(31-32-34)21-9-7-6-8-10-21/h6-19H,4-5H2,1-3H3,(H,29,30)
InChIKeyOQWRXMKPDLRVEQ-UHFFFAOYSA-N
XLogP6.96
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 71449355) is 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(-c5ccccc5)nn4)cc3)cs2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is OQWRXMKPDLRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6S/c1-4-33(5-2)24-15-16-25(20(3)17-24)29-28-30-27(19-35-28)22-11-13-23(14-12-22)34-18-26(31-32-34)21-9-7-6-8-10-21/h6-19H,4-5H2,1-3H3,(H,29,30).
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 480.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-phenyltriazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 71449355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).