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

C23H26N6OS2 — CID 2090255

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C23H26N6OS2/c1-5-28-21(17-12-9-13-31-17)25-26-22(28)32-15-20(30)24-19-14-18(23(2,3)4)27-29(19)16-10-7-6-8-11-16/h6-14H,5,15H2,1-4H3,(H,24,30)
InChIKeyARANZKAJTXPKAF-UHFFFAOYSA-N
MW466.64 g/mol
LogP5.24
Rot. Bonds7

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

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2090255) has the molecular formula C23H26N6OS2 and a molecular weight of 466.64 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2090255
Molecular FormulaC23H26N6OS2
Molecular Weight466.64 g/mol
Exact Mass466.16
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C23H26N6OS2/c1-5-28-21(17-12-9-13-31-17)25-26-22(28)32-15-20(30)24-19-14-18(23(2,3)4)27-29(19)16-10-7-6-8-11-16/h6-14H,5,15H2,1-4H3,(H,24,30)
InChIKeyARANZKAJTXPKAF-UHFFFAOYSA-N
XLogP5.24
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2090255) is N-(3-tert-butyl-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-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ARANZKAJTXPKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS2/c1-5-28-21(17-12-9-13-31-17)25-26-22(28)32-15-20(30)24-19-14-18(23(2,3)4)27-29(19)16-10-7-6-8-11-16/h6-14H,5,15H2,1-4H3,(H,24,30).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 466.64 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2090255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).