4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H9ClFN5S — CID 6858693

IUPAC4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1/C=N/n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H9ClFN5S/c15-11-4-1-5-12(16)10(11)8-18-21-13(19-20-14(21)22)9-3-2-6-17-7-9/h1-8H,(H,20,22)/b18-8+
InChIKeyQINWBRXKHDWPDA-QGMBQPNBSA-N
MW333.78 g/mol
LogP3.68
Rot. Bonds3

About 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6858693) has the molecular formula C14H9ClFN5S and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID6858693
Molecular FormulaC14H9ClFN5S
Molecular Weight333.78 g/mol
Exact Mass333.03
IUPAC Name4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1/C=N/n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H9ClFN5S/c15-11-4-1-5-12(16)10(11)8-18-21-13(19-20-14(21)22)9-3-2-6-17-7-9/h1-8H,(H,20,22)/b18-8+
InChIKeyQINWBRXKHDWPDA-QGMBQPNBSA-N
XLogP3.68
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 6858693) is 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Fc1cccc(Cl)c1/C=N/n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QINWBRXKHDWPDA-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H9ClFN5S/c15-11-4-1-5-12(16)10(11)8-18-21-13(19-20-14(21)22)9-3-2-6-17-7-9/h1-8H,(H,20,22)/b18-8+.
What are the key properties of 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.78 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).