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

C13H13FN8 — CID 136726451

IUPAC3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(N/N=C\c2cn[nH]c2-c2ccc(F)cc2)n1N
InChIInChI=1S/C13H13FN8/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)/b17-7-
InChIKeyPWYAZAJWSUUKLW-IDUWFGFVSA-N
MW300.30 g/mol
LogP1.28
Rot. Bonds4

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

3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (PubChem CID 136726451) has the molecular formula C13H13FN8 and a molecular weight of 300.30 g/mol. Its IUPAC name is 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
PubChem CID136726451
Molecular FormulaC13H13FN8
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Name3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(N/N=C\c2cn[nH]c2-c2ccc(F)cc2)n1N
InChIInChI=1S/C13H13FN8/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)/b17-7-
InChIKeyPWYAZAJWSUUKLW-IDUWFGFVSA-N
XLogP1.28
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.28
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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Related Compounds

3-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 136611966
3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6293419
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135439758
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
3,5-dichloro-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 4920888
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylpyrrole-2-carboxamide
CID 3716226
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 136728460
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
CID 936705
5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6393141
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 136728466
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (CID 136726451) is 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is Cc1nnc(N/N=C\c2cn[nH]c2-c2ccc(F)cc2)n1N.
What is the InChIKey of 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The InChIKey is PWYAZAJWSUUKLW-IDUWFGFVSA-N. The full InChI is InChI=1S/C13H13FN8/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)/b17-7-.
What are the key properties of 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine has a molecular weight of 300.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 136726451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).