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

C17H22N4OS — CID 2060552

IUPACN-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-17(2,3)18-14(22)11-23-16-20-19-15(12-9-10-12)21(16)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22)
InChIKeyDOPGHEPVGGZYQJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.15
Rot. Bonds5

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

N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2060552) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2060552
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-17(2,3)18-14(22)11-23-16-20-19-15(12-9-10-12)21(16)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22)
InChIKeyDOPGHEPVGGZYQJ-UHFFFAOYSA-N
XLogP3.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2060552) is N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DOPGHEPVGGZYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-17(2,3)18-14(22)11-23-16-20-19-15(12-9-10-12)21(16)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22).
What are the key properties of N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 330.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2060552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).