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

C17H22ClN3OS — CID 15335049

IUPAC2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCC1(C)CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1[nH]cnc1=S
InChIInChI=1S/C17H22ClN3OS/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/h3-6,11,13,22H,7-10H2,1-2H3,(H,19,20,23)/t13-,17+/m1/s1
InChIKeyPNZFMBJCQLIYNR-DYVFJYSZSA-N
MW351.90 g/mol
LogP4.00
Rot. Bonds4

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

2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 15335049) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID15335049
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCC1(C)CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1[nH]cnc1=S
InChIInChI=1S/C17H22ClN3OS/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/h3-6,11,13,22H,7-10H2,1-2H3,(H,19,20,23)/t13-,17+/m1/s1
InChIKeyPNZFMBJCQLIYNR-DYVFJYSZSA-N
XLogP4.00
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.00
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-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione (CID 15335049) is 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione is CC1(C)CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is PNZFMBJCQLIYNR-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22ClN3OS/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/h3-6,11,13,22H,7-10H2,1-2H3,(H,19,20,23)/t13-,17+/m1/s1.
What are the key properties of 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 351.90 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 15335049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).