3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide

C12H15N5O2S — CID 82990246

IUPAC3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCN(C)C(=O)c1ccc(Sc2n[nH]c(=O)n2C)c(N)c1
InChIInChI=1S/C12H15N5O2S/c1-16(2)10(18)7-4-5-9(8(13)6-7)20-12-15-14-11(19)17(12)3/h4-6H,13H2,1-3H3,(H,14,19)
InChIKeyXYLHFDPZAHXDAO-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.54
Rot. Bonds3

About 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide

3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 82990246) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID82990246
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCN(C)C(=O)c1ccc(Sc2n[nH]c(=O)n2C)c(N)c1
InChIInChI=1S/C12H15N5O2S/c1-16(2)10(18)7-4-5-9(8(13)6-7)20-12-15-14-11(19)17(12)3/h4-6H,13H2,1-3H3,(H,14,19)
InChIKeyXYLHFDPZAHXDAO-UHFFFAOYSA-N
XLogP0.54
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 82990246) is 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is CN(C)C(=O)c1ccc(Sc2n[nH]c(=O)n2C)c(N)c1.
What is the InChIKey of 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is XYLHFDPZAHXDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-16(2)10(18)7-4-5-9(8(13)6-7)20-12-15-14-11(19)17(12)3/h4-6H,13H2,1-3H3,(H,14,19).
What are the key properties of 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 293.35 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 82990246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).