3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide

C15H10ClF3N6O3S — CID 163439886

IUPAC3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NCc1ncnn1-c1cnccn1)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N6O3S/c16-10-3-9(4-11(5-10)29(27,28)15(17,18)19)14(26)22-7-13-23-8-24-25(13)12-6-20-1-2-21-12/h1-6,8H,7H2,(H,22,26)
InChIKeyAXPXDLITBAOUFC-UHFFFAOYSA-N
MW446.80 g/mol
LogP1.93
Rot. Bonds5

About 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide

3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide (PubChem CID 163439886) has the molecular formula C15H10ClF3N6O3S and a molecular weight of 446.80 g/mol. Its IUPAC name is 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide
PubChem CID163439886
Molecular FormulaC15H10ClF3N6O3S
Molecular Weight446.80 g/mol
Exact Mass446.02
IUPAC Name3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NCc1ncnn1-c1cnccn1)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N6O3S/c16-10-3-9(4-11(5-10)29(27,28)15(17,18)19)14(26)22-7-13-23-8-24-25(13)12-6-20-1-2-21-12/h1-6,8H,7H2,(H,22,26)
InChIKeyAXPXDLITBAOUFC-UHFFFAOYSA-N
XLogP1.93
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.80
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide (CID 163439886) is 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide is O=C(NCc1ncnn1-c1cnccn1)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide?
The InChIKey is AXPXDLITBAOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N6O3S/c16-10-3-9(4-11(5-10)29(27,28)15(17,18)19)14(26)22-7-13-23-8-24-25(13)12-6-20-1-2-21-12/h1-6,8H,7H2,(H,22,26).
What are the key properties of 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide?
3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide has a molecular weight of 446.80 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 163439886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).