2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H17N5OS — CID 3228167

IUPAC2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(N)=O)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N5OS/c1-9-15-16-13(20-8-12(14)19)18(9)11-6-4-10(5-7-11)17(2)3/h4-7H,8H2,1-3H3,(H2,14,19)
InChIKeyXAKNFBBWASSJPR-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.22
Rot. Bonds5

About 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3228167) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3228167
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(N)=O)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N5OS/c1-9-15-16-13(20-8-12(14)19)18(9)11-6-4-10(5-7-11)17(2)3/h4-7H,8H2,1-3H3,(H2,14,19)
InChIKeyXAKNFBBWASSJPR-UHFFFAOYSA-N
XLogP1.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 3228148
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25394447
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
2-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 46636930
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40668304
N-(methylcarbamoyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3893714
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17438609
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3228167) is 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(N)=O)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XAKNFBBWASSJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-15-16-13(20-8-12(14)19)18(9)11-6-4-10(5-7-11)17(2)3/h4-7H,8H2,1-3H3,(H2,14,19).
What are the key properties of 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 291.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3228167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).