3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole

C17H16FN3OS — CID 42802007

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCOCc1nnc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C17H16FN3OS/c1-22-11-16-19-20-17(21(16)15-8-3-2-4-9-15)23-12-13-6-5-7-14(18)10-13/h2-10H,11-12H2,1H3
InChIKeyAMAPIYWRCRMDQO-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.85
Rot. Bonds6

About 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole

3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 42802007) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID42802007
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCOCc1nnc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C17H16FN3OS/c1-22-11-16-19-20-17(21(16)15-8-3-2-4-9-15)23-12-13-6-5-7-14(18)10-13/h2-10H,11-12H2,1H3
InChIKeyAMAPIYWRCRMDQO-UHFFFAOYSA-N
XLogP3.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
CID 42802018
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole
CID 141309638
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42411719
2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
CID 142257529
3-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 25345907

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole (CID 42802007) is 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole is COCc1nnc(SCc2cccc(F)c2)n1-c1ccccc1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is AMAPIYWRCRMDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-22-11-16-19-20-17(21(16)15-8-3-2-4-9-15)23-12-13-6-5-7-14(18)10-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 329.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 42802007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).