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

C17H16FN5OS — CID 25238982

IUPACN-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C17H16FN5OS/c1-23-16(13-3-2-8-19-10-13)21-22-17(23)25-11-15(24)20-9-12-4-6-14(18)7-5-12/h2-8,10H,9,11H2,1H3,(H,20,24)
InChIKeyDBXHCPVRWRBAMH-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.42
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 25238982) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID25238982
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C17H16FN5OS/c1-23-16(13-3-2-8-19-10-13)21-22-17(23)25-11-15(24)20-9-12-4-6-14(18)7-5-12/h2-8,10H,9,11H2,1H3,(H,20,24)
InChIKeyDBXHCPVRWRBAMH-UHFFFAOYSA-N
XLogP2.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
N-[2-(2-methylphenyl)ethyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941298
N-[2-(2-methoxyphenyl)ethyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18201531
1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366780
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
N-(3,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071816
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46606956
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 25238982) is N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cccnc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DBXHCPVRWRBAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-23-16(13-3-2-8-19-10-13)21-22-17(23)25-11-15(24)20-9-12-4-6-14(18)7-5-12/h2-8,10H,9,11H2,1H3,(H,20,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 357.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 25238982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).