3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C16H17ClN4OS — CID 9465564

IUPAC3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C\[C@H]1CC=CCC1
InChIInChI=1S/C16H17ClN4OS/c17-13-6-8-14(9-7-13)22-11-15-19-20-16(23)21(15)18-10-12-4-2-1-3-5-12/h1-2,6-10,12H,3-5,11H2,(H,20,23)/b18-10-/t12-/m0/s1
InChIKeyQIWLZAPKKFWQGN-XACIZNRCSA-N
MW348.86 g/mol
LogP4.36
Rot. Bonds5

About 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9465564) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9465564
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C\[C@H]1CC=CCC1
InChIInChI=1S/C16H17ClN4OS/c17-13-6-8-14(9-7-13)22-11-15-19-20-16(23)21(15)18-10-12-4-2-1-3-5-12/h1-2,6-10,12H,3-5,11H2,(H,20,23)/b18-10-/t12-/m0/s1
InChIKeyQIWLZAPKKFWQGN-XACIZNRCSA-N
XLogP4.36
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465567
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
3-[(4-chlorophenoxy)methyl]-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350340
4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358080
4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 7116054
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465522
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776674
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811462
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811463
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8864793

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9465564) is 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C\[C@H]1CC=CCC1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QIWLZAPKKFWQGN-XACIZNRCSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-13-6-8-14(9-7-13)22-11-15-19-20-16(23)21(15)18-10-12-4-2-1-3-5-12/h1-2,6-10,12H,3-5,11H2,(H,20,23)/b18-10-/t12-/m0/s1.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 348.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9465564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).