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

C10H11N5OS — CID 56828531

IUPAC5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCc1nc(Sc2ccc(N)cc2C(N)=O)n[nH]1
InChIInChI=1S/C10H11N5OS/c1-5-13-10(15-14-5)17-8-3-2-6(11)4-7(8)9(12)16/h2-4H,11H2,1H3,(H2,12,16)(H,13,14,15)
InChIKeyPAUIEQUGHSAEMV-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.95
Rot. Bonds3

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

5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 56828531) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID56828531
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCc1nc(Sc2ccc(N)cc2C(N)=O)n[nH]1
InChIInChI=1S/C10H11N5OS/c1-5-13-10(15-14-5)17-8-3-2-6(11)4-7(8)9(12)16/h2-4H,11H2,1H3,(H2,12,16)(H,13,14,15)
InChIKeyPAUIEQUGHSAEMV-UHFFFAOYSA-N
XLogP0.95
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
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 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 56828531) is 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is Cc1nc(Sc2ccc(N)cc2C(N)=O)n[nH]1.
What is the InChIKey of 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is PAUIEQUGHSAEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-5-13-10(15-14-5)17-8-3-2-6(11)4-7(8)9(12)16/h2-4H,11H2,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 249.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 56828531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).