3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine

C14H19FN4S — CID 2076560

IUPAC3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
SMILESCCCCCCSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C14H19FN4S/c1-2-3-4-5-10-20-14-18-17-13(19(14)16)11-6-8-12(15)9-7-11/h6-9H,2-5,10,16H2,1H3
InChIKeyCHMYFLAHMVVUCC-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.47
Rot. Bonds7

About 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine

3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine (PubChem CID 2076560) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
PubChem CID2076560
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
SMILESCCCCCCSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C14H19FN4S/c1-2-3-4-5-10-20-14-18-17-13(19(14)16)11-6-8-12(15)9-7-11/h6-9H,2-5,10,16H2,1H3
InChIKeyCHMYFLAHMVVUCC-UHFFFAOYSA-N
XLogP3.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194701
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729
3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 932028
3-(4-fluorophenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861692
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine (CID 2076560) is 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine is CCCCCCSc1nnc(-c2ccc(F)cc2)n1N.
What is the InChIKey of 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine?
The InChIKey is CHMYFLAHMVVUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-2-3-4-5-10-20-14-18-17-13(19(14)16)11-6-8-12(15)9-7-11/h6-9H,2-5,10,16H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine?
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine has a molecular weight of 294.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2076560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).