2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole

C16H15N5S2 — CID 663408

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1
InChIInChI=1S/C16H15N5S2/c1-2-21-15(13-8-5-9-22-13)19-20-16(21)23-10-14-17-11-6-3-4-7-12(11)18-14/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyRKKVLEJJGADCFC-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.20
Rot. Bonds5

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole (PubChem CID 663408) has the molecular formula C16H15N5S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
PubChem CID663408
Molecular FormulaC16H15N5S2
Molecular Weight341.46 g/mol
Exact Mass341.08
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1
InChIInChI=1S/C16H15N5S2/c1-2-21-15(13-8-5-9-22-13)19-20-16(21)23-10-14-17-11-6-3-4-7-12(11)18-14/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyRKKVLEJJGADCFC-UHFFFAOYSA-N
XLogP4.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-Methyl-2-thienyl)-1H-benzimidazole
CID 870214
2-(2-thienyl)-1H-benzimidazole
CID 506600
FR117016
CID 447339
5,8-dimethyl-2-[2-(2-thiophen-2-yl-1H-imidazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 71450204
2-[4-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-ylmethyl)-piperazin-1-yl]-benzothiazole
CID 650572
1-Methyl-2-thiophen-2-ylbenzimidazole
CID 931177
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 380674
4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-amine
CID 776692
1-Isopropyl-2-thiophen-2-yl-1H-benzoimidazole
CID 949166
1H-Benzimidazol-2-ylmethyl 4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL sulfide
CID 663374
2-[(1-ethyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(5-methylthiophen-2-yl)methylidene]acetohydrazide
CID 9558557
1-(prop-2-en-1-yl)-2-(thiophen-2-yl)-1H-1,3-benzodiazole
CID 962267

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole (CID 663408) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole is CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The InChIKey is RKKVLEJJGADCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S2/c1-2-21-15(13-8-5-9-22-13)19-20-16(21)23-10-14-17-11-6-3-4-7-12(11)18-14/h3-9H,2,10H2,1H3,(H,17,18).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole has a molecular weight of 341.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 663408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).