4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C22H18ClN5OS — CID 2378667

IUPAC4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5OS/c1-13-19(14(2)29-27-13)12-30-22-26-25-21(28(22)16-9-7-15(23)8-10-16)18-11-24-20-6-4-3-5-17(18)20/h3-11,24H,12H2,1-2H3
InChIKeyQKZABXRZYLLIBU-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.97
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 2378667) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID2378667
Molecular FormulaC22H18ClN5OS
Molecular Weight435.94 g/mol
Exact Mass435.09
IUPAC Name4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5OS/c1-13-19(14(2)29-27-13)12-30-22-26-25-21(28(22)16-9-7-15(23)8-10-16)18-11-24-20-6-4-3-5-17(18)20/h3-11,24H,12H2,1-2H3
InChIKeyQKZABXRZYLLIBU-UHFFFAOYSA-N
XLogP5.97
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 2378667) is 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QKZABXRZYLLIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-13-19(14(2)29-27-13)12-30-22-26-25-21(28(22)16-9-7-15(23)8-10-16)18-11-24-20-6-4-3-5-17(18)20/h3-11,24H,12H2,1-2H3.
What are the key properties of 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 435.94 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 2378667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).