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

C12H11N7OS2 — CID 44565039

IUPAC2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide
SMILESCn1cnnc1Sc1ccc(N)c(C(=O)Nc2ncns2)c1
InChIInChI=1S/C12H11N7OS2/c1-19-6-15-18-12(19)21-7-2-3-9(13)8(4-7)10(20)17-11-14-5-16-22-11/h2-6H,13H2,1H3,(H,14,16,17,20)
InChIKeyTZNGPMVMDHBLDN-UHFFFAOYSA-N
MW333.40 g/mol
LogP1.65
Rot. Bonds4

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

2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide (PubChem CID 44565039) has the molecular formula C12H11N7OS2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide
PubChem CID44565039
Molecular FormulaC12H11N7OS2
Molecular Weight333.40 g/mol
Exact Mass333.05
IUPAC Name2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide
SMILESCn1cnnc1Sc1ccc(N)c(C(=O)Nc2ncns2)c1
InChIInChI=1S/C12H11N7OS2/c1-19-6-15-18-12(19)21-7-2-3-9(13)8(4-7)10(20)17-11-14-5-16-22-11/h2-6H,13H2,1H3,(H,14,16,17,20)
InChIKeyTZNGPMVMDHBLDN-UHFFFAOYSA-N
XLogP1.65
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide?
The IUPAC name of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide (CID 44565039) is 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide.
What is the SMILES notation for 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide?
The canonical SMILES for 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide is Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ncns2)c1.
What is the InChIKey of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide?
The InChIKey is TZNGPMVMDHBLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7OS2/c1-19-6-15-18-12(19)21-7-2-3-9(13)8(4-7)10(20)17-11-14-5-16-22-11/h2-6H,13H2,1H3,(H,14,16,17,20).
What are the key properties of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide?
2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide has a molecular weight of 333.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 44565039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).