2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

C22H22N6OS — CID 78589384

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CC1
InChIInChI=1S/C22H22N6OS/c1-22(15-23,18-7-8-18)25-19(29)14-30-21-27-26-20(17-9-11-24-12-10-17)28(21)13-16-5-3-2-4-6-16/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,25,29)
InChIKeyJEGMNNZRUJOTDH-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.29
Rot. Bonds8

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 78589384) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID78589384
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CC1
InChIInChI=1S/C22H22N6OS/c1-22(15-23,18-7-8-18)25-19(29)14-30-21-27-26-20(17-9-11-24-12-10-17)28(21)13-16-5-3-2-4-6-16/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,25,29)
InChIKeyJEGMNNZRUJOTDH-UHFFFAOYSA-N
XLogP3.29
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 112785564
N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817319
N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817306
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 4817445
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7449199
N-(1-cyano-1-cyclopropylethyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4828728
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2087701
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 78589384) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide is CC(C#N)(NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CC1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is JEGMNNZRUJOTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-22(15-23,18-7-8-18)25-19(29)14-30-21-27-26-20(17-9-11-24-12-10-17)28(21)13-16-5-3-2-4-6-16/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 418.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 78589384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).