5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

C34H27ClN8S6 — CID 67673353

IUPAC5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESClc1cnc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)s1.c1ccc(CCn2c(Sc3nccs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C17H13ClN4S3.C17H14N4S3/c18-14-11-19-17(24-14)25-16-21-20-15(13-7-4-10-23-13)22(16)9-8-12-5-2-1-3-6-12;1-2-5-13(6-3-1)8-10-21-15(14-7-4-11-22-14)19-20-16(21)24-17-18-9-12-23-17/h1-7,10-11H,8-9H2;1-7,9,11-12H,8,10H2
InChIKeyZOIQOBMJLKXWDX-UHFFFAOYSA-N
MW775.50 g/mol
LogP10.37
Rot. Bonds12

About 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 67673353) has the molecular formula C34H27ClN8S6 and a molecular weight of 775.50 g/mol. Its IUPAC name is 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID67673353
Molecular FormulaC34H27ClN8S6
Molecular Weight775.50 g/mol
Exact Mass774.04
IUPAC Name5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESClc1cnc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)s1.c1ccc(CCn2c(Sc3nccs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C17H13ClN4S3.C17H14N4S3/c18-14-11-19-17(24-14)25-16-21-20-15(13-7-4-10-23-13)22(16)9-8-12-5-2-1-3-6-12;1-2-5-13(6-3-1)8-10-21-15(14-7-4-11-22-14)19-20-16(21)24-17-18-9-12-23-17/h1-7,10-11H,8-9H2;1-7,9,11-12H,8,10H2
InChIKeyZOIQOBMJLKXWDX-UHFFFAOYSA-N
XLogP10.37
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.50
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 67673353) is 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is Clc1cnc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)s1.c1ccc(CCn2c(Sc3nccs3)nnc2-c2cccs2)cc1.
What is the InChIKey of 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is ZOIQOBMJLKXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S3.C17H14N4S3/c18-14-11-19-17(24-14)25-16-21-20-15(13-7-4-10-23-13)22(16)9-8-12-5-2-1-3-6-12;1-2-5-13(6-3-1)8-10-21-15(14-7-4-11-22-14)19-20-16(21)24-17-18-9-12-23-17/h1-7,10-11H,8-9H2;1-7,9,11-12H,8,10H2.
What are the key properties of 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 775.50 g/mol, XLogP of 10.37, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 67673353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).