phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone

C20H29N3OS — CID 102165093

IUPACphenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone
SMILESO=C(c1ccccc1)c1cn(CCCCCCCCCCCS)nn1
InChIInChI=1S/C20H29N3OS/c24-20(18-13-9-8-10-14-18)19-17-23(22-21-19)15-11-6-4-2-1-3-5-7-12-16-25/h8-10,13-14,17,25H,1-7,11-12,15-16H2
InChIKeyBUDPKDIWHNCWRO-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.95
Rot. Bonds13

About phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone

phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone (PubChem CID 102165093) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone.

Molecular Properties

Compound Namephenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone
PubChem CID102165093
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Namephenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone
SMILESO=C(c1ccccc1)c1cn(CCCCCCCCCCCS)nn1
InChIInChI=1S/C20H29N3OS/c24-20(18-13-9-8-10-14-18)19-17-23(22-21-19)15-11-6-4-2-1-3-5-7-12-16-25/h8-10,13-14,17,25H,1-7,11-12,15-16H2
InChIKeyBUDPKDIWHNCWRO-UHFFFAOYSA-N
XLogP4.95
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone?
The IUPAC name of phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone (CID 102165093) is phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone.
What is the SMILES notation for phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone?
The canonical SMILES for phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone is O=C(c1ccccc1)c1cn(CCCCCCCCCCCS)nn1.
What is the InChIKey of phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone?
The InChIKey is BUDPKDIWHNCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c24-20(18-13-9-8-10-14-18)19-17-23(22-21-19)15-11-6-4-2-1-3-5-7-12-16-25/h8-10,13-14,17,25H,1-7,11-12,15-16H2.
What are the key properties of phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone?
phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone has a molecular weight of 359.54 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone is sourced from PubChem (CID 102165093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).