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

C10H10ClFN6 — CID 6293419

IUPAC3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(N/N=C\c2cc(Cl)ccc2F)n1N
InChIInChI=1S/C10H10ClFN6/c1-6-15-17-10(18(6)13)16-14-5-7-4-8(11)2-3-9(7)12/h2-5H,13H2,1H3,(H,16,17)/b14-5-
InChIKeyWZUBHHZUACIBDD-RZNTYIFUSA-N
MW268.68 g/mol
LogP1.54
Rot. Bonds3

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

3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (PubChem CID 6293419) has the molecular formula C10H10ClFN6 and a molecular weight of 268.68 g/mol. Its IUPAC name is 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
PubChem CID6293419
Molecular FormulaC10H10ClFN6
Molecular Weight268.68 g/mol
Exact Mass268.06
IUPAC Name3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(N/N=C\c2cc(Cl)ccc2F)n1N
InChIInChI=1S/C10H10ClFN6/c1-6-15-17-10(18(6)13)16-14-5-7-4-8(11)2-3-9(7)12/h2-5H,13H2,1H3,(H,16,17)/b14-5-
InChIKeyWZUBHHZUACIBDD-RZNTYIFUSA-N
XLogP1.54
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
3-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 136726451
5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6393141
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-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3706449
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049794
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743
3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17049522

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (CID 6293419) is 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is Cc1nnc(N/N=C\c2cc(Cl)ccc2F)n1N.
What is the InChIKey of 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The InChIKey is WZUBHHZUACIBDD-RZNTYIFUSA-N. The full InChI is InChI=1S/C10H10ClFN6/c1-6-15-17-10(18(6)13)16-14-5-7-4-8(11)2-3-9(7)12/h2-5H,13H2,1H3,(H,16,17)/b14-5-.
What are the key properties of 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine has a molecular weight of 268.68 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6293419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).