4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

C24H20N6S2 — CID 2373078

IUPAC4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
SMILESCc1ccccc1-n1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1cccnc1
InChIInChI=1S/C24H20N6S2/c1-17-8-5-6-12-21(17)30-22(18-9-7-13-25-14-18)28-29-24(30)32-16-20-15-31-23(27-20)26-19-10-3-2-4-11-19/h2-15H,16H2,1H3,(H,26,27)
InChIKeyFJELEABLMRTDEH-UHFFFAOYSA-N
MW456.60 g/mol
LogP6.13
Rot. Bonds7

About 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 2373078) has the molecular formula C24H20N6S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
PubChem CID2373078
Molecular FormulaC24H20N6S2
Molecular Weight456.60 g/mol
Exact Mass456.12
IUPAC Name4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
SMILESCc1ccccc1-n1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1cccnc1
InChIInChI=1S/C24H20N6S2/c1-17-8-5-6-12-21(17)30-22(18-9-7-13-25-14-18)28-29-24(30)32-16-20-15-31-23(27-20)26-19-10-3-2-4-11-19/h2-15H,16H2,1H3,(H,26,27)
InChIKeyFJELEABLMRTDEH-UHFFFAOYSA-N
XLogP6.13
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (CID 2373078) is 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is Cc1ccccc1-n1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1cccnc1.
What is the InChIKey of 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
The InChIKey is FJELEABLMRTDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6S2/c1-17-8-5-6-12-21(17)30-22(18-9-7-13-25-14-18)28-29-24(30)32-16-20-15-31-23(27-20)26-19-10-3-2-4-11-19/h2-15H,16H2,1H3,(H,26,27).
What are the key properties of 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 456.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 2373078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).