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

C16H13F2N5OS — CID 1265808

IUPACN-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1
InChIInChI=1S/C16H13F2N5OS/c1-23-15(10-3-2-6-19-8-10)21-22-16(23)25-9-14(24)20-13-5-4-11(17)7-12(13)18/h2-8H,9H2,1H3,(H,20,24)
InChIKeyLORXIWGWTUVMEJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.89
Rot. Bonds5

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

N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1265808) has the molecular formula C16H13F2N5OS and a molecular weight of 361.38 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1265808
Molecular FormulaC16H13F2N5OS
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC NameN-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1
InChIInChI=1S/C16H13F2N5OS/c1-23-15(10-3-2-6-19-8-10)21-22-16(23)25-9-14(24)20-13-5-4-11(17)7-12(13)18/h2-8H,9H2,1H3,(H,20,24)
InChIKeyLORXIWGWTUVMEJ-UHFFFAOYSA-N
XLogP2.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1265808) is N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LORXIWGWTUVMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5OS/c1-23-15(10-3-2-6-19-8-10)21-22-16(23)25-9-14(24)20-13-5-4-11(17)7-12(13)18/h2-8H,9H2,1H3,(H,20,24).
What are the key properties of N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 361.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1265808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).