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

C14H9Cl2N5S — CID 6879525

IUPAC4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2N5S/c15-10-4-3-5-11(16)9(10)8-18-21-13(19-20-14(21)22)12-6-1-2-7-17-12/h1-8H,(H,20,22)/b18-8+
InChIKeyXVZGGBMIHMNKKL-QGMBQPNBSA-N
MW350.23 g/mol
LogP4.19
Rot. Bonds3

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

4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6879525) has the molecular formula C14H9Cl2N5S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6879525
Molecular FormulaC14H9Cl2N5S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2N5S/c15-10-4-3-5-11(16)9(10)8-18-21-13(19-20-14(21)22)12-6-1-2-7-17-12/h1-8H,(H,20,22)/b18-8+
InChIKeyXVZGGBMIHMNKKL-QGMBQPNBSA-N
XLogP4.19
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.19
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)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 6879525) is 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XVZGGBMIHMNKKL-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H9Cl2N5S/c15-10-4-3-5-11(16)9(10)8-18-21-13(19-20-14(21)22)12-6-1-2-7-17-12/h1-8H,(H,20,22)/b18-8+.
What are the key properties of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 350.23 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).