1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one

C12H14N4OS — CID 44604414

IUPAC1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one
SMILESCSc1nnnn1CC(=O)CCc1ccccc1
InChIInChI=1S/C12H14N4OS/c1-18-12-13-14-15-16(12)9-11(17)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyRBPCLHQCSNTVQA-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.60
Rot. Bonds6

About 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one

1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one (PubChem CID 44604414) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one
PubChem CID44604414
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one
SMILESCSc1nnnn1CC(=O)CCc1ccccc1
InChIInChI=1S/C12H14N4OS/c1-18-12-13-14-15-16(12)9-11(17)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyRBPCLHQCSNTVQA-UHFFFAOYSA-N
XLogP1.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one 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 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one (CID 44604414) is 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one is CSc1nnnn1CC(=O)CCc1ccccc1.
What is the InChIKey of 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is RBPCLHQCSNTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-18-12-13-14-15-16(12)9-11(17)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one?
1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 262.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyltetrazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 44604414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).