N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H15N5OS — CID 55223212

IUPACN-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(N)c2)n1C
InChIInChI=1S/C12H15N5OS/c1-8-15-16-12(17(8)2)19-7-11(18)14-10-5-3-4-9(13)6-10/h3-6H,7,13H2,1-2H3,(H,14,18)
InChIKeyMVUDZCSTJJYXFV-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.44
Rot. Bonds4

About N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55223212) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55223212
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC NameN-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(N)c2)n1C
InChIInChI=1S/C12H15N5OS/c1-8-15-16-12(17(8)2)19-7-11(18)14-10-5-3-4-9(13)6-10/h3-6H,7,13H2,1-2H3,(H,14,18)
InChIKeyMVUDZCSTJJYXFV-UHFFFAOYSA-N
XLogP1.44
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1346507
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 17410059
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 63315681
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214022

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55223212) is N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2cccc(N)c2)n1C.
What is the InChIKey of N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MVUDZCSTJJYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8-15-16-12(17(8)2)19-7-11(18)14-10-5-3-4-9(13)6-10/h3-6H,7,13H2,1-2H3,(H,14,18).
What are the key properties of N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 277.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55223212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).