N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H22N4O2S — CID 653605

IUPACN-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)C
InChIInChI=1S/C17H22N4O2S/c1-5-21-16(11(2)3)19-20-17(21)24-10-15(23)18-14-8-6-7-13(9-14)12(4)22/h6-9,11H,5,10H2,1-4H3,(H,18,23)
InChIKeyBCDKRDVCMKKGQG-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.35
Rot. Bonds7

About N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 653605) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID653605
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)C
InChIInChI=1S/C17H22N4O2S/c1-5-21-16(11(2)3)19-20-17(21)24-10-15(23)18-14-8-6-7-13(9-14)12(4)22/h6-9,11H,5,10H2,1-4H3,(H,18,23)
InChIKeyBCDKRDVCMKKGQG-UHFFFAOYSA-N
XLogP3.35
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855728
methyl 3-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1457184
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058493
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2087382
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
3-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3987595
3-[[2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124551102
N-(3-methylphenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717216
3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359317
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 653605) is N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)C.
What is the InChIKey of N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BCDKRDVCMKKGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-5-21-16(11(2)3)19-20-17(21)24-10-15(23)18-14-8-6-7-13(9-14)12(4)22/h6-9,11H,5,10H2,1-4H3,(H,18,23).
What are the key properties of N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 653605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).