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

C15H21N5OS — CID 7876428

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1
InChIInChI=1S/C15H21N5OS/c1-15(2,3)13-17-18-14(20(13)16)22-10-12(21)19(4)11-8-6-5-7-9-11/h5-9H,10,16H2,1-4H3
InChIKeyLBMKVSGEVWDUKJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.04
Rot. Bonds4

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

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 7876428) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID7876428
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1
InChIInChI=1S/C15H21N5OS/c1-15(2,3)13-17-18-14(20(13)16)22-10-12(21)19(4)11-8-6-5-7-9-11/h5-9H,10,16H2,1-4H3
InChIKeyLBMKVSGEVWDUKJ-UHFFFAOYSA-N
XLogP2.04
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2590699
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 78765069
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35975955
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797853
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7876445
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2694799
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29178708

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide (CID 7876428) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is LBMKVSGEVWDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-15(2,3)13-17-18-14(20(13)16)22-10-12(21)19(4)11-8-6-5-7-9-11/h5-9H,10,16H2,1-4H3.
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 319.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 7876428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).