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

C18H24N4OS — CID 646886

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C18H24N4OS/c1-18(2,3)19-15(23)12-24-17-21-20-16(14-9-10-14)22(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)
InChIKeyTXEQVWMCJGYPLC-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.21
Rot. Bonds6

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide (PubChem CID 646886) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
PubChem CID646886
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C18H24N4OS/c1-18(2,3)19-15(23)12-24-17-21-20-16(14-9-10-14)22(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)
InChIKeyTXEQVWMCJGYPLC-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide (CID 646886) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The InChIKey is TXEQVWMCJGYPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-18(2,3)19-15(23)12-24-17-21-20-16(14-9-10-14)22(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide has a molecular weight of 344.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 646886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).