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

C12H16N6OS — CID 3630417

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H16N6OS/c1-18(2)9-5-3-8(4-6-9)14-10(19)7-20-12-15-11(13)16-17-12/h3-6H,7H2,1-2H3,(H,14,19)(H3,13,15,16,17)
InChIKeyMBBSTRKVQWPJGQ-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.18
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 3630417) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID3630417
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H16N6OS/c1-18(2)9-5-3-8(4-6-9)14-10(19)7-20-12-15-11(13)16-17-12/h3-6H,7H2,1-2H3,(H,14,19)(H3,13,15,16,17)
InChIKeyMBBSTRKVQWPJGQ-UHFFFAOYSA-N
XLogP1.18
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
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

N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649733
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
CID 9019463
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 8010825
N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2968128
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 17385955
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 8752896
N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4050698

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 3630417) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is MBBSTRKVQWPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-18(2)9-5-3-8(4-6-9)14-10(19)7-20-12-15-11(13)16-17-12/h3-6H,7H2,1-2H3,(H,14,19)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 292.37 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 3630417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).