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

C23H27N5O2S — CID 3181946

IUPACN-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCn1c(SCC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-23(2,3)24-19(29)15-28(18-13-9-6-10-14-18)20(30)16-31-22-26-25-21(27(22)4)17-11-7-5-8-12-17/h5-14H,15-16H2,1-4H3,(H,24,29)
InChIKeyUFEJLFDUTKFTJP-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.52
Rot. Bonds7

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

N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (PubChem CID 3181946) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
PubChem CID3181946
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCn1c(SCC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-23(2,3)24-19(29)15-28(18-13-9-6-10-14-18)20(30)16-31-22-26-25-21(27(22)4)17-11-7-5-8-12-17/h5-14H,15-16H2,1-4H3,(H,24,29)
InChIKeyUFEJLFDUTKFTJP-UHFFFAOYSA-N
XLogP3.52
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide
CID 1156117
N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 1156119
N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181958
N-tert-butyl-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 9342978
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2694799
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 40604888
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2623211
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (CID 3181946) is N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is Cn1c(SCC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The InChIKey is UFEJLFDUTKFTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-23(2,3)24-19(29)15-28(18-13-9-6-10-14-18)20(30)16-31-22-26-25-21(27(22)4)17-11-7-5-8-12-17/h5-14H,15-16H2,1-4H3,(H,24,29).
What are the key properties of N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide has a molecular weight of 437.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 3181946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).