N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

C9H10N4OS2 — CID 852651

IUPACN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H10N4OS2/c1-13-7(11-12-9(13)15)5-10-8(14)6-3-2-4-16-6/h2-4H,5H2,1H3,(H,10,14)(H,12,15)
InChIKeyRMZRZUVMNBFATF-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.47
Rot. Bonds3

About N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 852651) has the molecular formula C9H10N4OS2 and a molecular weight of 254.34 g/mol. Its IUPAC name is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
PubChem CID852651
Molecular FormulaC9H10N4OS2
Molecular Weight254.34 g/mol
Exact Mass254.03
IUPAC NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H10N4OS2/c1-13-7(11-12-9(13)15)5-10-8(14)6-3-2-4-16-6/h2-4H,5H2,1H3,(H,10,14)(H,12,15)
InChIKeyRMZRZUVMNBFATF-UHFFFAOYSA-N
XLogP1.47
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (CID 852651) is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is Cn1c(CNC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is RMZRZUVMNBFATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS2/c1-13-7(11-12-9(13)15)5-10-8(14)6-3-2-4-16-6/h2-4H,5H2,1H3,(H,10,14)(H,12,15).
What are the key properties of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 254.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 852651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).