N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H28N4OS — CID 8582159

IUPACN-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N[C@H](C)CCCC(C)C)n[nH]2)cc1
InChIInChI=1S/C19H28N4OS/c1-13(2)6-5-7-15(4)20-17(24)12-25-19-21-18(22-23-19)16-10-8-14(3)9-11-16/h8-11,13,15H,5-7,12H2,1-4H3,(H,20,24)(H,21,22,23)/t15-/m1/s1
InChIKeyJWWGEKBEUJDHJF-OAHLLOKOSA-N
MW360.53 g/mol
LogP4.20
Rot. Bonds9

About N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8582159) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8582159
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC NameN-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N[C@H](C)CCCC(C)C)n[nH]2)cc1
InChIInChI=1S/C19H28N4OS/c1-13(2)6-5-7-15(4)20-17(24)12-25-19-21-18(22-23-19)16-10-8-14(3)9-11-16/h8-11,13,15H,5-7,12H2,1-4H3,(H,20,24)(H,21,22,23)/t15-/m1/s1
InChIKeyJWWGEKBEUJDHJF-OAHLLOKOSA-N
XLogP4.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42894088
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079407
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557065
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8582166
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
N-[1-(4-methylphenyl)propyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4804887
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7818883
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809393
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8582159) is N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)N[C@H](C)CCCC(C)C)n[nH]2)cc1.
What is the InChIKey of N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JWWGEKBEUJDHJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-13(2)6-5-7-15(4)20-17(24)12-25-19-21-18(22-23-19)16-10-8-14(3)9-11-16/h8-11,13,15H,5-7,12H2,1-4H3,(H,20,24)(H,21,22,23)/t15-/m1/s1.
What are the key properties of N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 360.53 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8582159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).