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

C15H20N4OS — CID 1071680

IUPACN-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1
InChIInChI=1S/C15H20N4OS/c1-15(2,3)16-12(20)10-21-14-18-17-13(19(14)4)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,20)
InChIKeyOHXAJMGXQQCFKI-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.49
Rot. Bonds4

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

N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1071680) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1071680
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1
InChIInChI=1S/C15H20N4OS/c1-15(2,3)16-12(20)10-21-14-18-17-13(19(14)4)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,20)
InChIKeyOHXAJMGXQQCFKI-UHFFFAOYSA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.49
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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1071680) is N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OHXAJMGXQQCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-15(2,3)16-12(20)10-21-14-18-17-13(19(14)4)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,20).
What are the key properties of N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1071680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).