4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole

C14H14ClN3S — CID 65474770

IUPAC4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1-c1ccc2sccc2c1
InChIInChI=1S/C14H14ClN3S/c1-14(2,3)12-16-17-13(15)18(12)10-4-5-11-9(8-10)6-7-19-11/h4-8H,1-3H3
InChIKeyIWHLUBLIPJVANN-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.43
Rot. Bonds1

About 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole

4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole (PubChem CID 65474770) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole
PubChem CID65474770
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1-c1ccc2sccc2c1
InChIInChI=1S/C14H14ClN3S/c1-14(2,3)12-16-17-13(15)18(12)10-4-5-11-9(8-10)6-7-19-11/h4-8H,1-3H3
InChIKeyIWHLUBLIPJVANN-UHFFFAOYSA-N
XLogP4.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenyl-5-(thiophen-2-yl)-4-(p-tolyl)-4H-1,2,4-triazole
CID 829417
4-(4-Fluorophenyl)-3-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 866129
3-(3-Chloro-1-benzothiophen-2-yl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 1528153
3-((2E)-3-phenylprop-2-enylthio)-4-phenyl-5-(2-thienylmethyl)-1,2,4-triazole
CID 2218977
3-Methyl-4-(2-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 123936141
4-(2-Methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 130209623
2-(4,5-Diphenyl-1,2,4-triazol-3-yl)thiophene
CID 855943
3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4H-1,2,4-triazole
CID 1608770
4-Phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 2963623
3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazole
CID 3590858
3-(3-Chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3647453
3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 4137477

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The IUPAC name of 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole (CID 65474770) is 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1-c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The InChIKey is IWHLUBLIPJVANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-14(2,3)12-16-17-13(15)18(12)10-4-5-11-9(8-10)6-7-19-11/h4-8H,1-3H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole?
4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole has a molecular weight of 291.81 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-3-tert-butyl-5-chloro-1,2,4-triazole is sourced from PubChem (CID 65474770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).