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

C19H28N4OS — CID 2520818

IUPACN-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28N4OS/c1-18(2,3)14-10-8-13(9-11-14)16-21-22-17(23(16)7)25-12-15(24)20-19(4,5)6/h8-11H,12H2,1-7H3,(H,20,24)
InChIKeyATMDSECCYTVXRL-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.79
Rot. Bonds4

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

N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2520818) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2520818
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC NameN-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28N4OS/c1-18(2,3)14-10-8-13(9-11-14)16-21-22-17(23(16)7)25-12-15(24)20-19(4,5)6/h8-11H,12H2,1-7H3,(H,20,24)
InChIKeyATMDSECCYTVXRL-UHFFFAOYSA-N
XLogP3.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2520818) is N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ATMDSECCYTVXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-18(2,3)14-10-8-13(9-11-14)16-21-22-17(23(16)7)25-12-15(24)20-19(4,5)6/h8-11H,12H2,1-7H3,(H,20,24).
What are the key properties of N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 360.53 g/mol, XLogP of 3.79, 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-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).