3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide

C22H26N4OS — CID 2743254

IUPAC3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide
SMILESCN(C)C(=O)n1c(SCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N4OS/c1-22(2,3)18-13-11-17(12-14-18)19-23-24-20(26(19)21(27)25(4)5)28-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
InChIKeyFCXUOZGLVBTTEE-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.06
Rot. Bonds4

About 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide

3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide (PubChem CID 2743254) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide
PubChem CID2743254
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide
SMILESCN(C)C(=O)n1c(SCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N4OS/c1-22(2,3)18-13-11-17(12-14-18)19-23-24-20(26(19)21(27)25(4)5)28-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
InChIKeyFCXUOZGLVBTTEE-UHFFFAOYSA-N
XLogP5.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
The IUPAC name of 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide (CID 2743254) is 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide.
What is the SMILES notation for 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
The canonical SMILES for 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide is CN(C)C(=O)n1c(SCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
The InChIKey is FCXUOZGLVBTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-22(2,3)18-13-11-17(12-14-18)19-23-24-20(26(19)21(27)25(4)5)28-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3.
What are the key properties of 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide is sourced from PubChem (CID 2743254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).