2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C14H15FN4OS — CID 857023

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C14H15FN4OS/c1-19-13(9-2-3-9)17-18-14(19)21-8-12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,16,20)
InChIKeyPXNDJGOFQMGBHQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.56
Rot. Bonds5

About 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 857023) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID857023
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C14H15FN4OS/c1-19-13(9-2-3-9)17-18-14(19)21-8-12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,16,20)
InChIKeyPXNDJGOFQMGBHQ-UHFFFAOYSA-N
XLogP2.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 857023) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is PXNDJGOFQMGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-19-13(9-2-3-9)17-18-14(19)21-8-12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,16,20).
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 306.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 857023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).