2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

C23H21N5O2S2 — CID 42056600

IUPAC2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1
InChIInChI=1S/C23H21N5O2S2/c1-30-19-8-4-17(5-9-19)22-26-27-23(31)28(22)14-21(29)25-18-6-10-20(11-7-18)32-15-16-3-2-12-24-13-16/h2-13H,14-15H2,1H3,(H,25,29)(H,27,31)
InChIKeyYHXQNMGJWKRSMD-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.94
Rot. Bonds8

About 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 42056600) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID42056600
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC Name2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1
InChIInChI=1S/C23H21N5O2S2/c1-30-19-8-4-17(5-9-19)22-26-27-23(31)28(22)14-21(29)25-18-6-10-20(11-7-18)32-15-16-3-2-12-24-13-16/h2-13H,14-15H2,1H3,(H,25,29)(H,27,31)
InChIKeyYHXQNMGJWKRSMD-UHFFFAOYSA-N
XLogP4.94
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538455
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 30859793
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-[3-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]benzamide
CID 55868164
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315811
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (CID 42056600) is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is YHXQNMGJWKRSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-30-19-8-4-17(5-9-19)22-26-27-23(31)28(22)14-21(29)25-18-6-10-20(11-7-18)32-15-16-3-2-12-24-13-16/h2-13H,14-15H2,1H3,(H,25,29)(H,27,31).
What are the key properties of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 463.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 42056600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).