2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine

C12H16F3N6+ — CID 176791266

IUPAC2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
SMILESNc1c[n+]([C@@H](CC(F)F)c2nncn2CC2CC2)[nH]c1F
InChIInChI=1S/C12H15F3N6/c13-10(14)3-9(21-5-8(16)11(15)19-21)12-18-17-6-20(12)4-7-1-2-7/h5-7,9-10H,1-4,16H2/p+1/t9-/m0/s1
InChIKeyLZJUZVQDOHTSQE-VIFPVBQESA-O
MW301.30 g/mol
LogP1.27
Rot. Bonds6

About 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine

2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine (PubChem CID 176791266) has the molecular formula C12H16F3N6+ and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
PubChem CID176791266
Molecular FormulaC12H16F3N6+
Molecular Weight301.30 g/mol
Exact Mass301.14
IUPAC Name2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
SMILESNc1c[n+]([C@@H](CC(F)F)c2nncn2CC2CC2)[nH]c1F
InChIInChI=1S/C12H15F3N6/c13-10(14)3-9(21-5-8(16)11(15)19-21)12-18-17-6-20(12)4-7-1-2-7/h5-7,9-10H,1-4,16H2/p+1/t9-/m0/s1
InChIKeyLZJUZVQDOHTSQE-VIFPVBQESA-O
XLogP1.27
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
The IUPAC name of 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine (CID 176791266) is 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine.
What is the SMILES notation for 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
The canonical SMILES for 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine is Nc1c[n+]([C@@H](CC(F)F)c2nncn2CC2CC2)[nH]c1F.
What is the InChIKey of 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
The InChIKey is LZJUZVQDOHTSQE-VIFPVBQESA-O. The full InChI is InChI=1S/C12H15F3N6/c13-10(14)3-9(21-5-8(16)11(15)19-21)12-18-17-6-20(12)4-7-1-2-7/h5-7,9-10H,1-4,16H2/p+1/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine has a molecular weight of 301.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 176791266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).