4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

C17H16F3N3OS2 — CID 57475360

IUPAC4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc(C)s1
InChIInChI=1S/C17H16F3N3OS2/c1-3-23-15(14-9-4-11(2)26-14)21-22-16(23)25-10-12-5-7-13(8-6-12)24-17(18,19)20/h4-9H,3,10H2,1-2H3
InChIKeyNJYUCKYVUWCUPX-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.53
Rot. Bonds6

About 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 57475360) has the molecular formula C17H16F3N3OS2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID57475360
Molecular FormulaC17H16F3N3OS2
Molecular Weight399.46 g/mol
Exact Mass399.07
IUPAC Name4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc(C)s1
InChIInChI=1S/C17H16F3N3OS2/c1-3-23-15(14-9-4-11(2)26-14)21-22-16(23)25-10-12-5-7-13(8-6-12)24-17(18,19)20/h4-9H,3,10H2,1-2H3
InChIKeyNJYUCKYVUWCUPX-UHFFFAOYSA-N
XLogP5.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
4-methyl-3-{3-[(4-methylbenzyl)oxy]-2-thienyl}-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482498
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
3-[3-(benzyloxy)-2-thienyl]-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482499
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2611874
3-Butylsulfanyl-5-(4-methoxy-phenyl)-4-methyl-4H-[1,2,4]triazole
CID 3140465
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
3-[(4-Methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
CID 134812603
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2599287
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
CID 2820690

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 57475360) is 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc(C)s1.
What is the InChIKey of 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is NJYUCKYVUWCUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS2/c1-3-23-15(14-9-4-11(2)26-14)21-22-16(23)25-10-12-5-7-13(8-6-12)24-17(18,19)20/h4-9H,3,10H2,1-2H3.
What are the key properties of 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 399.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).