2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide

C20H23N5OS — CID 1456231

IUPAC2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1
InChIInChI=1S/C20H23N5OS/c1-20(2,3)22-17(26)14-27-19-24-23-18(16-11-7-8-12-21-16)25(19)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,26)
InChIKeyHJOZZWSHMJHAKG-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.40
Rot. Bonds6

About 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide (PubChem CID 1456231) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
PubChem CID1456231
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1
InChIInChI=1S/C20H23N5OS/c1-20(2,3)22-17(26)14-27-19-24-23-18(16-11-7-8-12-21-16)25(19)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,26)
InChIKeyHJOZZWSHMJHAKG-UHFFFAOYSA-N
XLogP3.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide (CID 1456231) is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The InChIKey is HJOZZWSHMJHAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-20(2,3)22-17(26)14-27-19-24-23-18(16-11-7-8-12-21-16)25(19)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,26).
What are the key properties of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide has a molecular weight of 381.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 1456231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).