N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C19H20N4OS — CID 17475506

IUPACN,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(-c2nc(SC(C(=O)N(C)C)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H20N4OS/c1-13-9-11-15(12-10-13)17-20-19(22-21-17)25-16(18(24)23(2)3)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,20,21,22)
InChIKeyRSONJVCQMFVIOI-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.70
Rot. Bonds5

About N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 17475506) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID17475506
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(-c2nc(SC(C(=O)N(C)C)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H20N4OS/c1-13-9-11-15(12-10-13)17-20-19(22-21-17)25-16(18(24)23(2)3)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,20,21,22)
InChIKeyRSONJVCQMFVIOI-UHFFFAOYSA-N
XLogP3.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18283216
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7698044
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51318159
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41250875
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
N,N-dimethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 18198813
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7896650

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 17475506) is N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(-c2nc(SC(C(=O)N(C)C)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is RSONJVCQMFVIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-9-11-15(12-10-13)17-20-19(22-21-17)25-16(18(24)23(2)3)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,20,21,22).
What are the key properties of N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 352.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 17475506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).