4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C14H11ClN4O2S — CID 51851382

IUPAC4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C\c1ccc(COc2ccccc2Cl)o1
InChIInChI=1S/C14H11ClN4O2S/c15-12-3-1-2-4-13(12)20-8-11-6-5-10(21-11)7-17-19-9-16-18-14(19)22/h1-7,9H,8H2,(H,18,22)/b17-7-
InChIKeyCVBXBYKFMMNWBZ-IDUWFGFVSA-N
MW334.79 g/mol
LogP3.65
Rot. Bonds5

About 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 51851382) has the molecular formula C14H11ClN4O2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID51851382
Molecular FormulaC14H11ClN4O2S
Molecular Weight334.79 g/mol
Exact Mass334.03
IUPAC Name4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C\c1ccc(COc2ccccc2Cl)o1
InChIInChI=1S/C14H11ClN4O2S/c15-12-3-1-2-4-13(12)20-8-11-6-5-10(21-11)7-17-19-9-16-18-14(19)22/h1-7,9H,8H2,(H,18,22)/b17-7-
InChIKeyCVBXBYKFMMNWBZ-IDUWFGFVSA-N
XLogP3.65
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580890
4-[(E)-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19588887
4-[(E)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580829
4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580803
(Z)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851637
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 19588959
(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19589020
4-[(Z)-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851640
4-[(Z)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851693

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 51851382) is 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C\c1ccc(COc2ccccc2Cl)o1.
What is the InChIKey of 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CVBXBYKFMMNWBZ-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H11ClN4O2S/c15-12-3-1-2-4-13(12)20-8-11-6-5-10(21-11)7-17-19-9-16-18-14(19)22/h1-7,9H,8H2,(H,18,22)/b17-7-.
What are the key properties of 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 334.79 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51851382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).