2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione

C17H20ClN3OS — CID 10959031

IUPAC2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCC1(C)CC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1[nH]cnc1=S
InChIInChI=1S/C17H20ClN3OS/c1-16(2)8-7-13(9-12-3-5-14(18)6-4-12)17(16,22)10-21-15(23)19-11-20-21/h3-6,9,11,22H,7-8,10H2,1-2H3,(H,19,20,23)/b13-9-
InChIKeyTZPZCCHXKVQHIS-LCYFTJDESA-N
MW349.89 g/mol
LogP4.23
Rot. Bonds3

About 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione

2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 10959031) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID10959031
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCC1(C)CC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1[nH]cnc1=S
InChIInChI=1S/C17H20ClN3OS/c1-16(2)8-7-13(9-12-3-5-14(18)6-4-12)17(16,22)10-21-15(23)19-11-20-21/h3-6,9,11,22H,7-8,10H2,1-2H3,(H,19,20,23)/b13-9-
InChIKeyTZPZCCHXKVQHIS-LCYFTJDESA-N
XLogP4.23
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione (CID 10959031) is 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione is CC1(C)CC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is TZPZCCHXKVQHIS-LCYFTJDESA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-16(2)8-7-13(9-12-3-5-14(18)6-4-12)17(16,22)10-21-15(23)19-11-20-21/h3-6,9,11,22H,7-8,10H2,1-2H3,(H,19,20,23)/b13-9-.
What are the key properties of 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 349.89 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 10959031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).