[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine

C11H13FN4S — CID 118905754

IUPAC[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine
SMILESCSc1nnc(CN)n1Cc1ccc(F)cc1
InChIInChI=1S/C11H13FN4S/c1-17-11-15-14-10(6-13)16(11)7-8-2-4-9(12)5-3-8/h2-5H,6-7,13H2,1H3
InChIKeyRIRSBWNZJBFFFW-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.65
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine

[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 118905754) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine
PubChem CID118905754
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine
SMILESCSc1nnc(CN)n1Cc1ccc(F)cc1
InChIInChI=1S/C11H13FN4S/c1-17-11-15-14-10(6-13)16(11)7-8-2-4-9(12)5-3-8/h2-5H,6-7,13H2,1H3
InChIKeyRIRSBWNZJBFFFW-UHFFFAOYSA-N
XLogP1.65
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine (CID 118905754) is [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine is CSc1nnc(CN)n1Cc1ccc(F)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RIRSBWNZJBFFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-17-11-15-14-10(6-13)16(11)7-8-2-4-9(12)5-3-8/h2-5H,6-7,13H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine?
[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 118905754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).