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

C14H9Cl2N5S — CID 6860051

IUPAC4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl2N5S/c15-11-5-1-3-9(12(11)16)8-18-21-13(19-20-14(21)22)10-4-2-6-17-7-10/h1-8H,(H,20,22)/b18-8+
InChIKeyATCXQMACECSIOT-QGMBQPNBSA-N
MW350.23 g/mol
LogP4.19
Rot. Bonds3

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

4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6860051) has the molecular formula C14H9Cl2N5S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID6860051
Molecular FormulaC14H9Cl2N5S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl2N5S/c15-11-5-1-3-9(12(11)16)8-18-21-13(19-20-14(21)22)10-4-2-6-17-7-10/h1-8H,(H,20,22)/b18-8+
InChIKeyATCXQMACECSIOT-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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Related Compounds

4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6404129
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 949499
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5423410
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6886396
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 6860051) is 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1/N=C/c1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ATCXQMACECSIOT-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H9Cl2N5S/c15-11-5-1-3-9(12(11)16)8-18-21-13(19-20-14(21)22)10-4-2-6-17-7-10/h1-8H,(H,20,22)/b18-8+.
What are the key properties of 4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-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)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).