4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

C19H15FN4S2 — CID 2744098

IUPAC4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2nnc(SCc3ccccc3)n2-c2cccc(F)c2)cs1
InChIInChI=1S/C19H15FN4S2/c1-13-21-17(12-25-13)18-22-23-19(26-11-14-6-3-2-4-7-14)24(18)16-9-5-8-15(20)10-16/h2-10,12H,11H2,1H3
InChIKeyHCZCUEMWHWOZEH-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.13
Rot. Bonds5

About 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (PubChem CID 2744098) has the molecular formula C19H15FN4S2 and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
PubChem CID2744098
Molecular FormulaC19H15FN4S2
Molecular Weight382.49 g/mol
Exact Mass382.07
IUPAC Name4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2nnc(SCc3ccccc3)n2-c2cccc(F)c2)cs1
InChIInChI=1S/C19H15FN4S2/c1-13-21-17(12-25-13)18-22-23-19(26-11-14-6-3-2-4-7-14)24(18)16-9-5-8-15(20)10-16/h2-10,12H,11H2,1H3
InChIKeyHCZCUEMWHWOZEH-UHFFFAOYSA-N
XLogP5.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide)
CID 64965
Methylthiazoletetrazolium
CID 64966
1-(3-methylphenyl)-5-{[(2-phenyl-1,3-thiazol-4-yl)methyl]sulfanyl}-1H-1,2,3,4-tetrazole
CID 2088982
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
4-({[5-(1-naphthyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1328543
4-[(4-Phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 1292696
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785
N-(4-methyl-1,3-thiazol-2-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2082426
4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2117094
2-[[[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]-1,3-benzothiazole
CID 2543587
2-[[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole
CID 2618292
2-[[4-Phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]-1,3-benzothiazole
CID 4270502

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (CID 2744098) is 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2nnc(SCc3ccccc3)n2-c2cccc(F)c2)cs1.
What is the InChIKey of 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is HCZCUEMWHWOZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4S2/c1-13-21-17(12-25-13)18-22-23-19(26-11-14-6-3-2-4-7-14)24(18)16-9-5-8-15(20)10-16/h2-10,12H,11H2,1H3.
What are the key properties of 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 382.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 2744098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).