N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H17N7OS2 — CID 2816568

IUPACN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H17N7OS2/c1-2-26-19(16-9-6-10-29-16)24-25-20(26)30-13-17(28)23-18-14(11-21)12-22-27(18)15-7-4-3-5-8-15/h3-10,12H,2,13H2,1H3,(H,23,28)
InChIKeyZLMHFGRQGCZCHI-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.81
Rot. Bonds7

About N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2816568) has the molecular formula C20H17N7OS2 and a molecular weight of 435.54 g/mol. Its IUPAC name is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2816568
Molecular FormulaC20H17N7OS2
Molecular Weight435.54 g/mol
Exact Mass435.09
IUPAC NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H17N7OS2/c1-2-26-19(16-9-6-10-29-16)24-25-20(26)30-13-17(28)23-18-14(11-21)12-22-27(18)15-7-4-3-5-8-15/h3-10,12H,2,13H2,1H3,(H,23,28)
InChIKeyZLMHFGRQGCZCHI-UHFFFAOYSA-N
XLogP3.81
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2816568) is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZLMHFGRQGCZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS2/c1-2-26-19(16-9-6-10-29-16)24-25-20(26)30-13-17(28)23-18-14(11-21)12-22-27(18)15-7-4-3-5-8-15/h3-10,12H,2,13H2,1H3,(H,23,28).
What are the key properties of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 435.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2816568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).