[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C15H19ClF2N4S — CID 154904592

IUPAC[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1nnc(SCCC2CC2(F)F)n1Cc1ccccc1
InChIInChI=1S/C15H18F2N4S.ClH/c16-15(17)8-12(15)6-7-22-14-20-19-13(9-18)21(14)10-11-4-2-1-3-5-11;/h1-5,12H,6-10,18H2;1H
InChIKeyJCAVGUDRBRWYDC-UHFFFAOYSA-N
MW360.86 g/mol
LogP3.34
Rot. Bonds7

About [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154904592) has the molecular formula C15H19ClF2N4S and a molecular weight of 360.86 g/mol. Its IUPAC name is [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154904592
Molecular FormulaC15H19ClF2N4S
Molecular Weight360.86 g/mol
Exact Mass360.10
IUPAC Name[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1nnc(SCCC2CC2(F)F)n1Cc1ccccc1
InChIInChI=1S/C15H18F2N4S.ClH/c16-15(17)8-12(15)6-7-22-14-20-19-13(9-18)21(14)10-11-4-2-1-3-5-11;/h1-5,12H,6-10,18H2;1H
InChIKeyJCAVGUDRBRWYDC-UHFFFAOYSA-N
XLogP3.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

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Related Compounds

(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 126436952
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CID 121494237
[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904058
[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121495837
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 20896452
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CID 154905557
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56529090
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154904592) is [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cl.NCc1nnc(SCCC2CC2(F)F)n1Cc1ccccc1.
What is the InChIKey of [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is JCAVGUDRBRWYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4S.ClH/c16-15(17)8-12(15)6-7-22-14-20-19-13(9-18)21(14)10-11-4-2-1-3-5-11;/h1-5,12H,6-10,18H2;1H.
What are the key properties of [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 360.86 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154904592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).