3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride

C13H15Cl2FN8 — CID 136611966

IUPAC3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCc1nnc(N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n1N.Cl.Cl
InChIInChI=1S/C13H13FN8.2ClH/c1-8-18-21-13(22(8)15)20-17-7-10-6-16-19-12(10)9-2-4-11(14)5-3-9;;/h2-7H,15H2,1H3,(H,16,19)(H,20,21);2*1H/b17-7+;;
InChIKeyYZPHQCRHTNOCMV-YDJBHICRSA-N
MW373.22 g/mol
LogP2.12
Rot. Bonds4

About 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride

3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 136611966) has the molecular formula C13H15Cl2FN8 and a molecular weight of 373.22 g/mol. Its IUPAC name is 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID136611966
Molecular FormulaC13H15Cl2FN8
Molecular Weight373.22 g/mol
Exact Mass372.08
IUPAC Name3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCc1nnc(N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n1N.Cl.Cl
InChIInChI=1S/C13H13FN8.2ClH/c1-8-18-21-13(22(8)15)20-17-7-10-6-16-19-12(10)9-2-4-11(14)5-3-9;;/h2-7H,15H2,1H3,(H,16,19)(H,20,21);2*1H/b17-7+;;
InChIKeyYZPHQCRHTNOCMV-YDJBHICRSA-N
XLogP2.12
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
The IUPAC name of 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 136611966) is 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride.
What is the SMILES notation for 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
The canonical SMILES for 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride is Cc1nnc(N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n1N.Cl.Cl.
What is the InChIKey of 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is YZPHQCRHTNOCMV-YDJBHICRSA-N. The full InChI is InChI=1S/C13H13FN8.2ClH/c1-8-18-21-13(22(8)15)20-17-7-10-6-16-19-12(10)9-2-4-11(14)5-3-9;;/h2-7H,15H2,1H3,(H,16,19)(H,20,21);2*1H/b17-7+;;.
What are the key properties of 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 373.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride is sourced from PubChem (CID 136611966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).