3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

C11H13N5OS — CID 82989401

IUPAC3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESCN(C)C(=O)c1ccc(Sc2ncn[nH]2)c(N)c1
InChIInChI=1S/C11H13N5OS/c1-16(2)10(17)7-3-4-9(8(12)5-7)18-11-13-6-14-15-11/h3-6H,12H2,1-2H3,(H,13,14,15)
InChIKeyYVDDBYAZJGOZGA-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.24
Rot. Bonds3

About 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (PubChem CID 82989401) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

Molecular Properties

Compound Name3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
PubChem CID82989401
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESCN(C)C(=O)c1ccc(Sc2ncn[nH]2)c(N)c1
InChIInChI=1S/C11H13N5OS/c1-16(2)10(17)7-3-4-9(8(12)5-7)18-11-13-6-14-15-11/h3-6H,12H2,1-2H3,(H,13,14,15)
InChIKeyYVDDBYAZJGOZGA-UHFFFAOYSA-N
XLogP1.24
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The IUPAC name of 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (CID 82989401) is 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.
What is the SMILES notation for 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The canonical SMILES for 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is CN(C)C(=O)c1ccc(Sc2ncn[nH]2)c(N)c1.
What is the InChIKey of 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The InChIKey is YVDDBYAZJGOZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-16(2)10(17)7-3-4-9(8(12)5-7)18-11-13-6-14-15-11/h3-6H,12H2,1-2H3,(H,13,14,15).
What are the key properties of 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide has a molecular weight of 263.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is sourced from PubChem (CID 82989401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).