1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide

C16H16N4O2S — CID 46397273

IUPAC1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H16N4O2S/c21-23(22,11-15-4-2-1-3-5-15)19-16-8-6-14(7-9-16)10-20-13-17-12-18-20/h1-9,12-13,19H,10-11H2
InChIKeyAOEBVBASYUJYGI-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.27
Rot. Bonds6

About 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide

1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide (PubChem CID 46397273) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide
PubChem CID46397273
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H16N4O2S/c21-23(22,11-15-4-2-1-3-5-15)19-16-8-6-14(7-9-16)10-20-13-17-12-18-20/h1-9,12-13,19H,10-11H2
InChIKeyAOEBVBASYUJYGI-UHFFFAOYSA-N
XLogP2.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide (CID 46397273) is 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide?
The InChIKey is AOEBVBASYUJYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-23(22,11-15-4-2-1-3-5-15)19-16-8-6-14(7-9-16)10-20-13-17-12-18-20/h1-9,12-13,19H,10-11H2.
What are the key properties of 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide?
1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide has a molecular weight of 328.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 46397273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).