3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole

C23H19F2N3S — CID 7212038

IUPAC3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H19F2N3S/c1-15-6-9-20(10-7-15)28-22(17-5-3-4-16(2)12-17)26-27-23(28)29-14-18-13-19(24)8-11-21(18)25/h3-13H,14H2,1-2H3
InChIKeyYSPIECPBVBVTLM-UHFFFAOYSA-N
MW407.49 g/mol
LogP6.12
Rot. Bonds5

About 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 7212038) has the molecular formula C23H19F2N3S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID7212038
Molecular FormulaC23H19F2N3S
Molecular Weight407.49 g/mol
Exact Mass407.13
IUPAC Name3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H19F2N3S/c1-15-6-9-20(10-7-15)28-22(17-5-3-4-16(2)12-17)26-27-23(28)29-14-18-13-19(24)8-11-21(18)25/h3-13H,14H2,1-2H3
InChIKeyYSPIECPBVBVTLM-UHFFFAOYSA-N
XLogP6.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
CID 7112553
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 7212038) is 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is YSPIECPBVBVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3S/c1-15-6-9-20(10-7-15)28-22(17-5-3-4-16(2)12-17)26-27-23(28)29-14-18-13-19(24)8-11-21(18)25/h3-13H,14H2,1-2H3.
What are the key properties of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 407.49 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7212038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).