4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine

C16H22N4O2S — CID 38668907

IUPAC4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
SMILESCCCOc1ccc(OCCSc2nnc(N)n2C2CC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-2-9-21-13-5-7-14(8-6-13)22-10-11-23-16-19-18-15(17)20(16)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3,(H2,17,18)
InChIKeySJSUAUWOWNKQDH-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.16
Rot. Bonds9

About 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 38668907) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID38668907
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
SMILESCCCOc1ccc(OCCSc2nnc(N)n2C2CC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-2-9-21-13-5-7-14(8-6-13)22-10-11-23-16-19-18-15(17)20(16)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3,(H2,17,18)
InChIKeySJSUAUWOWNKQDH-UHFFFAOYSA-N
XLogP3.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine (CID 38668907) is 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine is CCCOc1ccc(OCCSc2nnc(N)n2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is SJSUAUWOWNKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-2-9-21-13-5-7-14(8-6-13)22-10-11-23-16-19-18-15(17)20(16)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3,(H2,17,18).
What are the key properties of 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 334.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 38668907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).