4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine

C14H17FN4OS — CID 38669119

IUPAC4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(SCCCOc2ccc(F)cc2)n1C1CC1
InChIInChI=1S/C14H17FN4OS/c15-10-2-6-12(7-3-10)20-8-1-9-21-14-18-17-13(16)19(14)11-4-5-11/h2-3,6-7,11H,1,4-5,8-9H2,(H2,16,17)
InChIKeyPTXIEKRZWDIDPN-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.90
Rot. Bonds7

About 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 38669119) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID38669119
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(SCCCOc2ccc(F)cc2)n1C1CC1
InChIInChI=1S/C14H17FN4OS/c15-10-2-6-12(7-3-10)20-8-1-9-21-14-18-17-13(16)19(14)11-4-5-11/h2-3,6-7,11H,1,4-5,8-9H2,(H2,16,17)
InChIKeyPTXIEKRZWDIDPN-UHFFFAOYSA-N
XLogP2.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine (CID 38669119) is 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine is Nc1nnc(SCCCOc2ccc(F)cc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is PTXIEKRZWDIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c15-10-2-6-12(7-3-10)20-8-1-9-21-14-18-17-13(16)19(14)11-4-5-11/h2-3,6-7,11H,1,4-5,8-9H2,(H2,16,17).
What are the key properties of 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 308.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 38669119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).