4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine

C13H15FN4OS — CID 47023749

IUPAC4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CSc2nnc(N)n2C2CC2)cc1F
InChIInChI=1S/C13H15FN4OS/c1-19-11-5-2-8(6-10(11)14)7-20-13-17-16-12(15)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H2,15,16)
InChIKeyZLCUDIVQULGAMA-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.64
Rot. Bonds5

About 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 47023749) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID47023749
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CSc2nnc(N)n2C2CC2)cc1F
InChIInChI=1S/C13H15FN4OS/c1-19-11-5-2-8(6-10(11)14)7-20-13-17-16-12(15)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H2,15,16)
InChIKeyZLCUDIVQULGAMA-UHFFFAOYSA-N
XLogP2.64
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine with MolForge

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Related Compounds

5-(3-Fluoro-4-methoxy-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 587511
3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
3-[(5-Fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 8098306
4-Cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 56785110
5-[(3-Chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine
CID 75388167
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 947640
3-[(4-Methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 741327
3,4-Dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7665508
3-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 47003904
5-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 47012892
3-((4-Methoxybenzyl)thio)-1H-1,2,4-triazol-5-amine
CID 4304372
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2628652

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine (CID 47023749) is 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine is COc1ccc(CSc2nnc(N)n2C2CC2)cc1F.
What is the InChIKey of 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is ZLCUDIVQULGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-19-11-5-2-8(6-10(11)14)7-20-13-17-16-12(15)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H2,15,16).
What are the key properties of 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 294.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 47023749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).