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

C14H18FN3S — CID 19716666

IUPAC3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CC)nnc1SCc1ccccc1F
InChIInChI=1S/C14H18FN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPKIYSFNMJKYRRT-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.68
Rot. Bonds6

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

3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 19716666) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID19716666
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CC)nnc1SCc1ccccc1F
InChIInChI=1S/C14H18FN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPKIYSFNMJKYRRT-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725630
2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392851
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19716151
[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 110027206
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole
CID 17283963
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
3-benzyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101372
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407331
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 19716666) is 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(CC)nnc1SCc1ccccc1F.
What is the InChIKey of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is PKIYSFNMJKYRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 279.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19716666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).