N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide

C18H18N4OS — CID 102109797

IUPACN-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H18N4OS/c23-18(14-24-17-9-5-2-6-10-17)19-11-16-13-22(21-20-16)12-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,19,23)
InChIKeyVTLIBHTZBWPAPX-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.73
Rot. Bonds7

About N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide

N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide (PubChem CID 102109797) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide
PubChem CID102109797
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H18N4OS/c23-18(14-24-17-9-5-2-6-10-17)19-11-16-13-22(21-20-16)12-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,19,23)
InChIKeyVTLIBHTZBWPAPX-UHFFFAOYSA-N
XLogP2.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide (CID 102109797) is N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide?
The InChIKey is VTLIBHTZBWPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(14-24-17-9-5-2-6-10-17)19-11-16-13-22(21-20-16)12-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,19,23).
What are the key properties of N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide?
N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide has a molecular weight of 338.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyltriazol-4-yl)methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 102109797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).