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

C15H21N5OS — CID 1154989

IUPACN-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccncc1
InChIInChI=1S/C15H21N5OS/c1-5-20-13(11-6-8-16-9-7-11)18-19-14(20)22-10-12(21)17-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)
InChIKeyZLINNGOYHDQDFY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.37
Rot. Bonds5

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

N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1154989) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1154989
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccncc1
InChIInChI=1S/C15H21N5OS/c1-5-20-13(11-6-8-16-9-7-11)18-19-14(20)22-10-12(21)17-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)
InChIKeyZLINNGOYHDQDFY-UHFFFAOYSA-N
XLogP2.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1154989) is N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccncc1.
What is the InChIKey of N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZLINNGOYHDQDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-5-20-13(11-6-8-16-9-7-11)18-19-14(20)22-10-12(21)17-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21).
What are the key properties of N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1154989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).