N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

C21H31N5O2S — CID 35363516

IUPACN-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)CSc1nncn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H31N5O2S/c1-7-25(12-18(27)23-21(4,5)6)19(28)13-29-20-24-22-14-26(20)17-10-8-16(9-11-17)15(2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,23,27)
InChIKeyGXIGQTLKXQFQMM-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.25
Rot. Bonds8

About N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 35363516) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID35363516
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)CSc1nncn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H31N5O2S/c1-7-25(12-18(27)23-21(4,5)6)19(28)13-29-20-24-22-14-26(20)17-10-8-16(9-11-17)15(2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,23,27)
InChIKeyGXIGQTLKXQFQMM-UHFFFAOYSA-N
XLogP3.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide with MolForge

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Related Compounds

ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate
CID 9345027
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072644
N-butyl-N-ethyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78812359
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55933445
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 46546350
N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569
N-(5-fluoro-2-pyridinyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 52871197
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545832

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 35363516) is N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nncn1-c1ccc(C(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is GXIGQTLKXQFQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-7-25(12-18(27)23-21(4,5)6)19(28)13-29-20-24-22-14-26(20)17-10-8-16(9-11-17)15(2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,23,27).
What are the key properties of N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 417.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 35363516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).