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

C9H13F2N7 — CID 121329339

IUPAC3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1nn(CC(F)F)cc1CNc1n[nH]c(N)n1
InChIInChI=1S/C9H13F2N7/c1-5-6(3-18(17-5)4-7(10)11)2-13-9-14-8(12)15-16-9/h3,7H,2,4H2,1H3,(H4,12,13,14,15,16)
InChIKeyZPPNFDHKRNMAIS-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.77
Rot. Bonds5

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

3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 121329339) has the molecular formula C9H13F2N7 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID121329339
Molecular FormulaC9H13F2N7
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1nn(CC(F)F)cc1CNc1n[nH]c(N)n1
InChIInChI=1S/C9H13F2N7/c1-5-6(3-18(17-5)4-7(10)11)2-13-9-14-8(12)15-16-9/h3,7H,2,4H2,1H3,(H4,12,13,14,15,16)
InChIKeyZPPNFDHKRNMAIS-UHFFFAOYSA-N
XLogP0.77
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 121329339) is 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1nn(CC(F)F)cc1CNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZPPNFDHKRNMAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N7/c1-5-6(3-18(17-5)4-7(10)11)2-13-9-14-8(12)15-16-9/h3,7H,2,4H2,1H3,(H4,12,13,14,15,16).
What are the key properties of 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 257.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 121329339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).