2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide

C20H28N4OS — CID 78764023

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)C(C)C
InChIInChI=1S/C20H28N4OS/c1-14(2)24(15(3)4)18(25)13-26-20-22-21-19(17-10-11-17)23(20)12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyXFYQSZANFGYLBU-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.94
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 78764023) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID78764023
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)C(C)C
InChIInChI=1S/C20H28N4OS/c1-14(2)24(15(3)4)18(25)13-26-20-22-21-19(17-10-11-17)23(20)12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyXFYQSZANFGYLBU-UHFFFAOYSA-N
XLogP3.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7989157
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7989156
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 30475733
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7989191
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
CID 78863648
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 26010312
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2111655

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 78764023) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)C(C)C.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is XFYQSZANFGYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(2)24(15(3)4)18(25)13-26-20-22-21-19(17-10-11-17)23(20)12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 372.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 78764023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).