N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H19ClN4OS3 — CID 16511346

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4OS3/c1-27-20(13-17-5-4-12-29-17)25-26-22(27)30-14-21(28)24-18-6-2-3-7-19(18)31-16-10-8-15(23)9-11-16/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeyGKBGCCNMSMKKJO-UHFFFAOYSA-N
MW487.08 g/mol
LogP6.00
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16511346) has the molecular formula C22H19ClN4OS3 and a molecular weight of 487.08 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16511346
Molecular FormulaC22H19ClN4OS3
Molecular Weight487.08 g/mol
Exact Mass486.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4OS3/c1-27-20(13-17-5-4-12-29-17)25-26-22(27)30-14-21(28)24-18-6-2-3-7-19(18)31-16-10-8-15(23)9-11-16/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeyGKBGCCNMSMKKJO-UHFFFAOYSA-N
XLogP6.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742757
N-(2-fluoro-4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16511362
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7360245
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8879074
4-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7742698
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742662
N-(4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742629
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381658
N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426
N-(4-cyanophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742752
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4858269
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5233038

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16511346) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GKBGCCNMSMKKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS3/c1-27-20(13-17-5-4-12-29-17)25-26-22(27)30-14-21(28)24-18-6-2-3-7-19(18)31-16-10-8-15(23)9-11-16/h2-12H,13-14H2,1H3,(H,24,28).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.08 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16511346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).