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

C24H19FN6S2 — CID 2573156

IUPAC4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1
InChIInChI=1S/C24H19FN6S2/c1-16-8-10-18(11-9-16)27-23-28-19(14-32-23)15-33-24-30-29-22(17-5-4-12-26-13-17)31(24)21-7-3-2-6-20(21)25/h2-14H,15H2,1H3,(H,27,28)
InChIKeyRHRXRBHBPMXPKV-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.27
Rot. Bonds7

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

4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 2573156) has the molecular formula C24H19FN6S2 and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID2573156
Molecular FormulaC24H19FN6S2
Molecular Weight474.59 g/mol
Exact Mass474.11
IUPAC Name4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1
InChIInChI=1S/C24H19FN6S2/c1-16-8-10-18(11-9-16)27-23-28-19(14-32-23)15-33-24-30-29-22(17-5-4-12-26-13-17)31(24)21-7-3-2-6-20(21)25/h2-14H,15H2,1H3,(H,27,28)
InChIKeyRHRXRBHBPMXPKV-UHFFFAOYSA-N
XLogP6.27
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 2573156) is 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is RHRXRBHBPMXPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6S2/c1-16-8-10-18(11-9-16)27-23-28-19(14-32-23)15-33-24-30-29-22(17-5-4-12-26-13-17)31(24)21-7-3-2-6-20(21)25/h2-14H,15H2,1H3,(H,27,28).
What are the key properties of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 474.59 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2573156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).