1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole

C10H12F2N6O2 — CID 135374696

IUPAC1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole
SMILESCc1nn(C(C)(C)c2ncn(C(F)F)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N6O2/c1-6-7(18(19)20)4-17(14-6)10(2,3)8-13-5-16(15-8)9(11)12/h4-5,9H,1-3H3
InChIKeyTWYDYTHVTRIANQ-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.87
Rot. Bonds4

About 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole

1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole (PubChem CID 135374696) has the molecular formula C10H12F2N6O2 and a molecular weight of 286.24 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole
PubChem CID135374696
Molecular FormulaC10H12F2N6O2
Molecular Weight286.24 g/mol
Exact Mass286.10
IUPAC Name1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole
SMILESCc1nn(C(C)(C)c2ncn(C(F)F)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N6O2/c1-6-7(18(19)20)4-17(14-6)10(2,3)8-13-5-16(15-8)9(11)12/h4-5,9H,1-3H3
InChIKeyTWYDYTHVTRIANQ-UHFFFAOYSA-N
XLogP1.87
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole (CID 135374696) is 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole is Cc1nn(C(C)(C)c2ncn(C(F)F)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole?
The InChIKey is TWYDYTHVTRIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N6O2/c1-6-7(18(19)20)4-17(14-6)10(2,3)8-13-5-16(15-8)9(11)12/h4-5,9H,1-3H3.
What are the key properties of 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole?
1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole has a molecular weight of 286.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 135374696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).