2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

C17H20N6OS — CID 46996473

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
SMILESCCc1nc(SCC(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)n[nH]1
InChIInChI=1S/C17H20N6OS/c1-3-15-18-17(22-21-15)25-11-16(24)23(2)10-13-9-14(20-19-13)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,18,21,22)
InChIKeyLNUTYMLMUKTTTB-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.51
Rot. Bonds7

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide (PubChem CID 46996473) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
PubChem CID46996473
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
SMILESCCc1nc(SCC(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)n[nH]1
InChIInChI=1S/C17H20N6OS/c1-3-15-18-17(22-21-15)25-11-16(24)23(2)10-13-9-14(20-19-13)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,18,21,22)
InChIKeyLNUTYMLMUKTTTB-UHFFFAOYSA-N
XLogP2.51
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 30407365
N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51320888
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51318098
4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
CID 90651231
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-1-(3-phenyl-1H-pyrazol-5-yl)methanamine
CID 91829637
N-benzyl-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8729649
(2S)-N-methyl-2-(methylamino)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide;hydrochloride
CID 154901670
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8884900
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7538454
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
N,1,4,6-tetramethyl-2-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyridine-3-carboxamide
CID 50957301
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
CID 3640790

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide (CID 46996473) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide is CCc1nc(SCC(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide?
The InChIKey is LNUTYMLMUKTTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-3-15-18-17(22-21-15)25-11-16(24)23(2)10-13-9-14(20-19-13)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,18,21,22).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide has a molecular weight of 356.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide is sourced from PubChem (CID 46996473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).