N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

C18H18N4O2S3 — CID 55770220

IUPACN-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCSc1cc(C(=O)CSc2nnc(-c3cccs3)n2C)ccc1NC(C)=O
InChIInChI=1S/C18H18N4O2S3/c1-11(23)19-13-7-6-12(9-16(13)25-3)14(24)10-27-18-21-20-17(22(18)2)15-5-4-8-26-15/h4-9H,10H2,1-3H3,(H,19,23)
InChIKeyAYCOCFPNJQITCD-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.20
Rot. Bonds7

About N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (PubChem CID 55770220) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
PubChem CID55770220
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC NameN-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCSc1cc(C(=O)CSc2nnc(-c3cccs3)n2C)ccc1NC(C)=O
InChIInChI=1S/C18H18N4O2S3/c1-11(23)19-13-7-6-12(9-16(13)25-3)14(24)10-27-18-21-20-17(22(18)2)15-5-4-8-26-15/h4-9H,10H2,1-3H3,(H,19,23)
InChIKeyAYCOCFPNJQITCD-UHFFFAOYSA-N
XLogP4.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045881
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55770035
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24622992
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
4-fluoro-N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439450
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24572485
N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910
N-[4-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-2-methylsulfanylphenyl]acetamide
CID 47045898

Frequently Asked Questions

What is the IUPAC name of N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (CID 55770220) is N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is CSc1cc(C(=O)CSc2nnc(-c3cccs3)n2C)ccc1NC(C)=O.
What is the InChIKey of N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is AYCOCFPNJQITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-11(23)19-13-7-6-12(9-16(13)25-3)14(24)10-27-18-21-20-17(22(18)2)15-5-4-8-26-15/h4-9H,10H2,1-3H3,(H,19,23).
What are the key properties of N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 418.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 55770220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).