1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine

C10H10F6N6 — CID 170239400

IUPAC1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine
SMILESNc1cn([C@@H](CC(F)F)c2nncn2CC(F)(F)F)nc1F
InChIInChI=1S/C10H10F6N6/c11-7(12)1-6(22-2-5(17)8(13)20-22)9-19-18-4-21(9)3-10(14,15)16/h2,4,6-7H,1,3,17H2/t6-/m0/s1
InChIKeyYZZFYMQNHVVUMC-LURJTMIESA-N
MW328.22 g/mol
LogP2.00
Rot. Bonds5

About 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine

1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine (PubChem CID 170239400) has the molecular formula C10H10F6N6 and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine.

Molecular Properties

Compound Name1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine
PubChem CID170239400
Molecular FormulaC10H10F6N6
Molecular Weight328.22 g/mol
Exact Mass328.09
IUPAC Name1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine
SMILESNc1cn([C@@H](CC(F)F)c2nncn2CC(F)(F)F)nc1F
InChIInChI=1S/C10H10F6N6/c11-7(12)1-6(22-2-5(17)8(13)20-22)9-19-18-4-21(9)3-10(14,15)16/h2,4,6-7H,1,3,17H2/t6-/m0/s1
InChIKeyYZZFYMQNHVVUMC-LURJTMIESA-N
XLogP2.00
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-((5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-yl)methyl)-1H-pyrazol-4-amine
CID 81057148
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazol-4-amine
CID 45602132
1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine
CID 51698684
N,1-dimethyl-N-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrazol-4-amine
CID 132361520
1-[2-[2-(Difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-amine
CID 135374466
1-[2-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-amine
CID 135374810
3-Fluoro-1-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]pyrazol-4-amine
CID 169172657
1-[(1R)-1-[4-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]ethyl]pyrazol-4-amine
CID 169172677
3-[(1R)-1-(4-nitropyrazol-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393119
3-[(1S)-3,3-difluoro-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393205
3-[(1S)-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393228
3-[(1R)-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393281

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine?
The IUPAC name of 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine (CID 170239400) is 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine.
What is the SMILES notation for 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine?
The canonical SMILES for 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine is Nc1cn([C@@H](CC(F)F)c2nncn2CC(F)(F)F)nc1F.
What is the InChIKey of 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine?
The InChIKey is YZZFYMQNHVVUMC-LURJTMIESA-N. The full InChI is InChI=1S/C10H10F6N6/c11-7(12)1-6(22-2-5(17)8(13)20-22)9-19-18-4-21(9)3-10(14,15)16/h2,4,6-7H,1,3,17H2/t6-/m0/s1.
What are the key properties of 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine?
1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine has a molecular weight of 328.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine is sourced from PubChem (CID 170239400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).