2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C14H16N6OS2 — CID 2150624

IUPAC2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C14H16N6OS2/c1-19-6-3-4-10(19)8-11-17-18-14(20(11)2)23-9-12(21)16-13-15-5-7-22-13/h3-7H,8-9H2,1-2H3,(H,15,16,21)
InChIKeyOEJPYYPNAFBKIC-UHFFFAOYSA-N
MW348.46 g/mol
LogP1.93
Rot. Bonds6

About 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2150624) has the molecular formula C14H16N6OS2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2150624
Molecular FormulaC14H16N6OS2
Molecular Weight348.46 g/mol
Exact Mass348.08
IUPAC Name2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C14H16N6OS2/c1-19-6-3-4-10(19)8-11-17-18-14(20(11)2)23-9-12(21)16-13-15-5-7-22-13/h3-7H,8-9H2,1-2H3,(H,15,16,21)
InChIKeyOEJPYYPNAFBKIC-UHFFFAOYSA-N
XLogP1.93
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2150624) is 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1C.
What is the InChIKey of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is OEJPYYPNAFBKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS2/c1-19-6-3-4-10(19)8-11-17-18-14(20(11)2)23-9-12(21)16-13-15-5-7-22-13/h3-7H,8-9H2,1-2H3,(H,15,16,21).
What are the key properties of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 348.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2150624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).