N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide

C15H16N4OS — CID 122136233

IUPACN-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide
SMILESCn1ncc(CCCNC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C15H16N4OS/c1-19-17-9-11(18-19)5-4-8-16-15(20)13-10-21-14-7-3-2-6-12(13)14/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,16,20)
InChIKeyFMZMRALVBFBYOX-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.39
Rot. Bonds5

About N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide

N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide (PubChem CID 122136233) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide
PubChem CID122136233
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide
SMILESCn1ncc(CCCNC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C15H16N4OS/c1-19-17-9-11(18-19)5-4-8-16-15(20)13-10-21-14-7-3-2-6-12(13)14/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,16,20)
InChIKeyFMZMRALVBFBYOX-UHFFFAOYSA-N
XLogP2.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-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-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide (CID 122136233) is N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide is Cn1ncc(CCCNC(=O)c2csc3ccccc23)n1.
What is the InChIKey of N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide?
The InChIKey is FMZMRALVBFBYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-19-17-9-11(18-19)5-4-8-16-15(20)13-10-21-14-7-3-2-6-12(13)14/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,16,20).
What are the key properties of N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide?
N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyltriazol-4-yl)propyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 122136233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).