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

C14H18N4O2S — CID 973443

IUPACN-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)15-11(19)9-21-13-17-16-12(20)18(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyDJQCJVMFDGOIMZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.57
Rot. Bonds4

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

N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 973443) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID973443
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)15-11(19)9-21-13-17-16-12(20)18(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyDJQCJVMFDGOIMZ-UHFFFAOYSA-N
XLogP1.57
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 973443) is N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DJQCJVMFDGOIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(2,3)15-11(19)9-21-13-17-16-12(20)18(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,19)(H,16,20).
What are the key properties of N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 306.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 973443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).