2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide

C16H22N4OS — CID 146038431

IUPAC2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1-c1scc2c1CCCC2
InChIInChI=1S/C16H22N4OS/c1-2-3-8-20-16(18-14(19-20)9-13(17)21)15-12-7-5-4-6-11(12)10-22-15/h10H,2-9H2,1H3,(H2,17,21)
InChIKeyKPBVEFKPSNFYJJ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.71
Rot. Bonds6

About 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide

2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 146038431) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID146038431
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1-c1scc2c1CCCC2
InChIInChI=1S/C16H22N4OS/c1-2-3-8-20-16(18-14(19-20)9-13(17)21)15-12-7-5-4-6-11(12)10-22-15/h10H,2-9H2,1H3,(H2,17,21)
InChIKeyKPBVEFKPSNFYJJ-UHFFFAOYSA-N
XLogP2.71
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide 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 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide (CID 146038431) is 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide is CCCCn1nc(CC(N)=O)nc1-c1scc2c1CCCC2.
What is the InChIKey of 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KPBVEFKPSNFYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-2-3-8-20-16(18-14(19-20)9-13(17)21)15-12-7-5-4-6-11(12)10-22-15/h10H,2-9H2,1H3,(H2,17,21).
What are the key properties of 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide?
2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 318.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 146038431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).