2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride

C5H9ClF2N4 — CID 122424015

IUPAC2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride
SMILESCl.NCC(F)(F)Cc1ncn[nH]1
InChIInChI=1S/C5H8F2N4.ClH/c6-5(7,2-8)1-4-9-3-10-11-4;/h3H,1-2,8H2,(H,9,10,11);1H
InChIKeyBKMRJYUPVLSFTG-UHFFFAOYSA-N
MW198.60 g/mol
LogP0.36
Rot. Bonds3

About 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride

2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride (PubChem CID 122424015) has the molecular formula C5H9ClF2N4 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride
PubChem CID122424015
Molecular FormulaC5H9ClF2N4
Molecular Weight198.60 g/mol
Exact Mass198.05
IUPAC Name2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride
SMILESCl.NCC(F)(F)Cc1ncn[nH]1
InChIInChI=1S/C5H8F2N4.ClH/c6-5(7,2-8)1-4-9-3-10-11-4;/h3H,1-2,8H2,(H,9,10,11);1H
InChIKeyBKMRJYUPVLSFTG-UHFFFAOYSA-N
XLogP0.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride?
The IUPAC name of 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride (CID 122424015) is 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride?
The canonical SMILES for 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride is Cl.NCC(F)(F)Cc1ncn[nH]1.
What is the InChIKey of 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride?
The InChIKey is BKMRJYUPVLSFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N4.ClH/c6-5(7,2-8)1-4-9-3-10-11-4;/h3H,1-2,8H2,(H,9,10,11);1H.
What are the key properties of 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride?
2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride has a molecular weight of 198.60 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 122424015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).