4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione

C20H30N3OPS2 — CID 18717612

IUPAC4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione
SMILESCC1(C)CCC(CCc2ccccc2)C1(O)Cn1ncn(P(C)(C)=S)c1=S
InChIInChI=1S/C20H30N3OPS2/c1-19(2)13-12-17(11-10-16-8-6-5-7-9-16)20(19,24)14-22-18(26)23(15-21-22)25(3,4)27/h5-9,15,17,24H,10-14H2,1-4H3
InChIKeyRHGINEBKOLAHQF-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.72
Rot. Bonds6

About 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione

4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione (PubChem CID 18717612) has the molecular formula C20H30N3OPS2 and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione
PubChem CID18717612
Molecular FormulaC20H30N3OPS2
Molecular Weight423.59 g/mol
Exact Mass423.16
IUPAC Name4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione
SMILESCC1(C)CCC(CCc2ccccc2)C1(O)Cn1ncn(P(C)(C)=S)c1=S
InChIInChI=1S/C20H30N3OPS2/c1-19(2)13-12-17(11-10-16-8-6-5-7-9-16)20(19,24)14-22-18(26)23(15-21-22)25(3,4)27/h5-9,15,17,24H,10-14H2,1-4H3
InChIKeyRHGINEBKOLAHQF-UHFFFAOYSA-N
XLogP4.72
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779
cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 7054124
methyl 1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 2750766
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
CID 162284841
CID 162284841
(2S,5S)-1-methyl-2,5-bis(2-phenylethyl)pyrrolidine
CID 44598246
(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 134607078
(3S,3aS,6aR)-6a-hydroxy-3-(2-phenylethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-one
CID 14202075
3-hydroxy-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 45174681
4,4-dimethyl-1-(3-phenylpropyl)cyclohexan-1-ol
CID 10490686
2,2-dimethyl-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 117019433
(6R)-1-methyl-2,6-bis(2-phenylethyl)piperidine
CID 59910919

Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione (CID 18717612) is 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione is CC1(C)CCC(CCc2ccccc2)C1(O)Cn1ncn(P(C)(C)=S)c1=S.
What is the InChIKey of 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is RHGINEBKOLAHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3OPS2/c1-19(2)13-12-17(11-10-16-8-6-5-7-9-16)20(19,24)14-22-18(26)23(15-21-22)25(3,4)27/h5-9,15,17,24H,10-14H2,1-4H3.
What are the key properties of 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione?
4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 423.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18717612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).