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

C16H16FN3S2 — CID 19718409

IUPAC3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCCc1cc(-c2nnc(SCc3cccc(F)c3)n2C)cs1
InChIInChI=1S/C16H16FN3S2/c1-3-14-8-12(10-21-14)15-18-19-16(20(15)2)22-9-11-5-4-6-13(17)7-11/h4-8,10H,3,9H2,1-2H3
InChIKeyMKCICRCIUOJWIX-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.54
Rot. Bonds5

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

3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 19718409) has the molecular formula C16H16FN3S2 and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID19718409
Molecular FormulaC16H16FN3S2
Molecular Weight333.46 g/mol
Exact Mass333.08
IUPAC Name3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCCc1cc(-c2nnc(SCc3cccc(F)c3)n2C)cs1
InChIInChI=1S/C16H16FN3S2/c1-3-14-8-12(10-21-14)15-18-19-16(20(15)2)22-9-11-5-4-6-13(17)7-11/h4-8,10H,3,9H2,1-2H3
InChIKeyMKCICRCIUOJWIX-UHFFFAOYSA-N
XLogP4.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17378024
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719154
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-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
CID 938500
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19718527
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole
CID 19718549

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 19718409) is 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is CCc1cc(-c2nnc(SCc3cccc(F)c3)n2C)cs1.
What is the InChIKey of 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is MKCICRCIUOJWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S2/c1-3-14-8-12(10-21-14)15-18-19-16(20(15)2)22-9-11-5-4-6-13(17)7-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 333.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19718409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).