2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide

C20H23N5O2S — CID 143790585

IUPAC2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(S(N)=O)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H23N5O2S/c1-20(2,3)19-23-17(25(24-19)13-14-8-5-4-6-9-14)18(26)22-15-10-7-11-16(12-15)28(21)27/h4-12H,13,21H2,1-3H3,(H,22,26)
InChIKeyYEZUTSCCOYDYPN-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.86
Rot. Bonds5

About 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide

2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 143790585) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID143790585
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(S(N)=O)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H23N5O2S/c1-20(2,3)19-23-17(25(24-19)13-14-8-5-4-6-9-14)18(26)22-15-10-7-11-16(12-15)28(21)27/h4-12H,13,21H2,1-3H3,(H,22,26)
InChIKeyYEZUTSCCOYDYPN-UHFFFAOYSA-N
XLogP2.86
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 143790585) is 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide is CC(C)(C)c1nc(C(=O)Nc2cccc(S(N)=O)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YEZUTSCCOYDYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-20(2,3)19-23-17(25(24-19)13-14-8-5-4-6-9-14)18(26)22-15-10-7-11-16(12-15)28(21)27/h4-12H,13,21H2,1-3H3,(H,22,26).
What are the key properties of 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide?
2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 143790585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).