3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole

C17H18FN3S2 — CID 19717972

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(F)cc2)nnc1-c1csc(C)c1
InChIInChI=1S/C17H18FN3S2/c1-3-8-21-16(14-9-12(2)22-11-14)19-20-17(21)23-10-13-4-6-15(18)7-5-13/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeySECZAELBYCEILV-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.16
Rot. Bonds6

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

3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole (PubChem CID 19717972) has the molecular formula C17H18FN3S2 and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
PubChem CID19717972
Molecular FormulaC17H18FN3S2
Molecular Weight347.48 g/mol
Exact Mass347.09
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(F)cc2)nnc1-c1csc(C)c1
InChIInChI=1S/C17H18FN3S2/c1-3-8-21-16(14-9-12(2)22-11-14)19-20-17(21)23-10-13-4-6-15(18)7-5-13/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeySECZAELBYCEILV-UHFFFAOYSA-N
XLogP5.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6467051
3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19720388
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719772
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole (CID 19717972) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccc(F)cc2)nnc1-c1csc(C)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The InChIKey is SECZAELBYCEILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3S2/c1-3-8-21-16(14-9-12(2)22-11-14)19-20-17(21)23-10-13-4-6-15(18)7-5-13/h4-7,9,11H,3,8,10H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole has a molecular weight of 347.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19717972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).