2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C20H16N4OS2 — CID 7988850

IUPAC2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1cccs1
InChIInChI=1S/C20H16N4OS2/c25-17(18-9-5-11-26-18)14-27-20-23-22-19(16-8-4-10-21-12-16)24(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyRGTPVUPZNRJYOZ-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.42
Rot. Bonds7

About 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 7988850) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID7988850
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1cccs1
InChIInChI=1S/C20H16N4OS2/c25-17(18-9-5-11-26-18)14-27-20-23-22-19(16-8-4-10-21-12-16)24(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyRGTPVUPZNRJYOZ-UHFFFAOYSA-N
XLogP4.42
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393740
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24521183
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 43014682
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785542
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1151764
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46606956
ethyl 5-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35774150
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 7988850) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1cccs1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is RGTPVUPZNRJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c25-17(18-9-5-11-26-18)14-27-20-23-22-19(16-8-4-10-21-12-16)24(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 392.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 7988850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).