2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

C15H12N4S3 — CID 2142239

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIInChI=1S/C15H12N4S3/c1-19-14(12-7-4-8-20-12)17-18-15(19)21-9-13-16-10-5-2-3-6-11(10)22-13/h2-8H,9H2,1H3
InChIKeyAFPNNTBXPQTGNQ-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.45
Rot. Bonds4

About 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2142239) has the molecular formula C15H12N4S3 and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
PubChem CID2142239
Molecular FormulaC15H12N4S3
Molecular Weight344.49 g/mol
Exact Mass344.02
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIInChI=1S/C15H12N4S3/c1-19-14(12-7-4-8-20-12)17-18-15(19)21-9-13-16-10-5-2-3-6-11(10)22-13/h2-8H,9H2,1H3
InChIKeyAFPNNTBXPQTGNQ-UHFFFAOYSA-N
XLogP4.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (CID 2142239) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is AFPNNTBXPQTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S3/c1-19-14(12-7-4-8-20-12)17-18-15(19)21-9-13-16-10-5-2-3-6-11(10)22-13/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 344.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2142239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).