4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole

C22H16ClN5OS2 — CID 24592144

IUPAC4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
SMILESClc1ccc(-c2nnc(SCc3csc(-c4ccccn4)n3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H16ClN5OS2/c23-16-8-6-15(7-9-16)20-26-27-22(28(20)12-18-4-3-11-29-18)31-14-17-13-30-21(25-17)19-5-1-2-10-24-19/h1-11,13H,12,14H2
InChIKeyWLUUYAVNURIAKN-UHFFFAOYSA-N
MW465.99 g/mol
LogP6.05
Rot. Bonds7

About 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole

4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole (PubChem CID 24592144) has the molecular formula C22H16ClN5OS2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
PubChem CID24592144
Molecular FormulaC22H16ClN5OS2
Molecular Weight465.99 g/mol
Exact Mass465.05
IUPAC Name4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
SMILESClc1ccc(-c2nnc(SCc3csc(-c4ccccn4)n3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H16ClN5OS2/c23-16-8-6-15(7-9-16)20-26-27-22(28(20)12-18-4-3-11-29-18)31-14-17-13-30-21(25-17)19-5-1-2-10-24-19/h1-11,13H,12,14H2
InChIKeyWLUUYAVNURIAKN-UHFFFAOYSA-N
XLogP6.05
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole (CID 24592144) is 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole is Clc1ccc(-c2nnc(SCc3csc(-c4ccccn4)n3)n2Cc2ccco2)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole?
The InChIKey is WLUUYAVNURIAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS2/c23-16-8-6-15(7-9-16)20-26-27-22(28(20)12-18-4-3-11-29-18)31-14-17-13-30-21(25-17)19-5-1-2-10-24-19/h1-11,13H,12,14H2.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole?
4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole has a molecular weight of 465.99 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole is sourced from PubChem (CID 24592144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).