3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C18H20FN3S2 — CID 19721294

IUPAC3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1scc(-c2nnc(SCc3ccccc3F)n2C(C)C)c1C
InChIInChI=1S/C18H20FN3S2/c1-11(2)22-17(15-10-23-13(4)12(15)3)20-21-18(22)24-9-14-7-5-6-8-16(14)19/h5-8,10-11H,9H2,1-4H3
InChIKeyBHZCXOCDLMIFLE-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.64
Rot. Bonds5

About 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 19721294) has the molecular formula C18H20FN3S2 and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID19721294
Molecular FormulaC18H20FN3S2
Molecular Weight361.51 g/mol
Exact Mass361.11
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1scc(-c2nnc(SCc3ccccc3F)n2C(C)C)c1C
InChIInChI=1S/C18H20FN3S2/c1-11(2)22-17(15-10-23-13(4)12(15)3)20-21-18(22)24-9-14-7-5-6-8-16(14)19/h5-8,10-11H,9H2,1-4H3
InChIKeyBHZCXOCDLMIFLE-UHFFFAOYSA-N
XLogP5.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721302
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642509
3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722468
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 17266635
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19723877
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19721384
4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19722010
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725630
3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726429
3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19721463

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 19721294) is 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is Cc1scc(-c2nnc(SCc3ccccc3F)n2C(C)C)c1C.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is BHZCXOCDLMIFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S2/c1-11(2)22-17(15-10-23-13(4)12(15)3)20-21-18(22)24-9-14-7-5-6-8-16(14)19/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 361.51 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19721294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).