[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine

C15H17FN4S — CID 43657634

IUPAC[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine
SMILESNCc1ccc(Sc2nnc(C3CC3)n2C2CC2)c(F)c1
InChIInChI=1S/C15H17FN4S/c16-12-7-9(8-17)1-6-13(12)21-15-19-18-14(10-2-3-10)20(15)11-4-5-11/h1,6-7,10-11H,2-5,8,17H2
InChIKeyUCWOGUDJGUSBBP-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.24
Rot. Bonds5

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

[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine (PubChem CID 43657634) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine
PubChem CID43657634
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine
SMILESNCc1ccc(Sc2nnc(C3CC3)n2C2CC2)c(F)c1
InChIInChI=1S/C15H17FN4S/c16-12-7-9(8-17)1-6-13(12)21-15-19-18-14(10-2-3-10)20(15)11-4-5-11/h1,6-7,10-11H,2-5,8,17H2
InChIKeyUCWOGUDJGUSBBP-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine?
The IUPAC name of [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine (CID 43657634) is [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine?
The canonical SMILES for [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine is NCc1ccc(Sc2nnc(C3CC3)n2C2CC2)c(F)c1.
What is the InChIKey of [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine?
The InChIKey is UCWOGUDJGUSBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c16-12-7-9(8-17)1-6-13(12)21-15-19-18-14(10-2-3-10)20(15)11-4-5-11/h1,6-7,10-11H,2-5,8,17H2.
What are the key properties of [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine?
[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine has a molecular weight of 304.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanamine is sourced from PubChem (CID 43657634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).