3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C16H13ClFN3S — CID 1241890

IUPAC3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C16H13ClFN3S/c1-21-15(13-7-2-3-8-14(13)17)19-20-16(21)22-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyITFLGKKMNVIFFY-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.57
Rot. Bonds4

About 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 1241890) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID1241890
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C16H13ClFN3S/c1-21-15(13-7-2-3-8-14(13)17)19-20-16(21)22-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyITFLGKKMNVIFFY-UHFFFAOYSA-N
XLogP4.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17378024
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8600811
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
CID 938500
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 1241890) is 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2cccc(F)c2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is ITFLGKKMNVIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c1-21-15(13-7-2-3-8-14(13)17)19-20-16(21)22-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 333.82 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 1241890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).