1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine

C9H13F2N7 — CID 121320272

IUPAC1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine
SMILESCc1nn(CC(F)F)cc1Cn1nc(N)nc1N
InChIInChI=1S/C9H13F2N7/c1-5-6(2-17(15-5)4-7(10)11)3-18-9(13)14-8(12)16-18/h2,7H,3-4H2,1H3,(H4,12,13,14,16)
InChIKeySMOTUMCWPYRFPU-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.26
Rot. Bonds4

About 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine

1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine (PubChem CID 121320272) has the molecular formula C9H13F2N7 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine
PubChem CID121320272
Molecular FormulaC9H13F2N7
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine
SMILESCc1nn(CC(F)F)cc1Cn1nc(N)nc1N
InChIInChI=1S/C9H13F2N7/c1-5-6(2-17(15-5)4-7(10)11)3-18-9(13)14-8(12)16-18/h2,7H,3-4H2,1H3,(H4,12,13,14,16)
InChIKeySMOTUMCWPYRFPU-UHFFFAOYSA-N
XLogP0.26
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-N1-((1,3-dimethyl-1H-pyrazol-4-yl)methylene)-1H-tetrazole-1,5-diamine
CID 6891021
N,N,1,3-tetramethyl-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]pyrazol-5-amine
CID 53540191
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(3-methyl-4H-1,2,4-triazol-4-yl)ethanamine
CID 129613630
N-methyl-1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 131941408
4-cyclopropyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine
CID 132388363
3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 121329339
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
6-N-methyl-2-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine
CID 152418914
4-Methyl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789180
4-(1-Methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789271
4-(2-Methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789297

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine (CID 121320272) is 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine is Cc1nn(CC(F)F)cc1Cn1nc(N)nc1N.
What is the InChIKey of 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is SMOTUMCWPYRFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N7/c1-5-6(2-17(15-5)4-7(10)11)3-18-9(13)14-8(12)16-18/h2,7H,3-4H2,1H3,(H4,12,13,14,16).
What are the key properties of 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine?
1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 257.25 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 121320272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).