N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C20H16N4OS2 — CID 55861309

IUPACN-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESO=C(Nc1ccccc1)c1cccc(CSc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C20H16N4OS2/c25-19(21-16-8-2-1-3-9-16)15-7-4-6-14(12-15)13-27-20-22-18(23-24-20)17-10-5-11-26-17/h1-12H,13H2,(H,21,25)(H,22,23,24)
InChIKeyHANZJHBZXSOEIW-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.08
Rot. Bonds6

About N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 55861309) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID55861309
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC NameN-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESO=C(Nc1ccccc1)c1cccc(CSc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C20H16N4OS2/c25-19(21-16-8-2-1-3-9-16)15-7-4-6-14(12-15)13-27-20-22-18(23-24-20)17-10-5-11-26-17/h1-12H,13H2,(H,21,25)(H,22,23,24)
InChIKeyHANZJHBZXSOEIW-UHFFFAOYSA-N
XLogP5.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55631629
3-[(3-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857275
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
N-(3-ethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456673
3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708318
N-benzyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901344
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 2464859
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
1-(3-bromophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361663
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
N-naphthalen-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3998683
N-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)benzamide
CID 47060460

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 55861309) is N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is O=C(Nc1ccccc1)c1cccc(CSc2n[nH]c(-c3cccs3)n2)c1.
What is the InChIKey of N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is HANZJHBZXSOEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c25-19(21-16-8-2-1-3-9-16)15-7-4-6-14(12-15)13-27-20-22-18(23-24-20)17-10-5-11-26-17/h1-12H,13H2,(H,21,25)(H,22,23,24).
What are the key properties of N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 392.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55861309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).