3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C13H15N3OS — CID 102060588

IUPAC3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO[C@@H]1CCC[C@H]1c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C13H15N3OS/c17-11-8-4-7-10(11)12-14-15-13(18)16(12)9-5-2-1-3-6-9/h1-3,5-6,10-11,17H,4,7-8H2,(H,15,18)/t10-,11-/m1/s1
InChIKeyWBBNMICKBZUQFB-GHMZBOCLSA-N
MW261.35 g/mol
LogP2.56
Rot. Bonds2

About 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 102060588) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID102060588
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO[C@@H]1CCC[C@H]1c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C13H15N3OS/c17-11-8-4-7-10(11)12-14-15-13(18)16(12)9-5-2-1-3-6-9/h1-3,5-6,10-11,17H,4,7-8H2,(H,15,18)/t10-,11-/m1/s1
InChIKeyWBBNMICKBZUQFB-GHMZBOCLSA-N
XLogP2.56
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 932501
4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
CID 44758597
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424258
3-(2-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424243
3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11299966
3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5296046
3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391476
2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 29129917
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391444
3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684636
3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684637

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 102060588) is 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione is O[C@@H]1CCC[C@H]1c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WBBNMICKBZUQFB-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H15N3OS/c17-11-8-4-7-10(11)12-14-15-13(18)16(12)9-5-2-1-3-6-9/h1-3,5-6,10-11,17H,4,7-8H2,(H,15,18)/t10-,11-/m1/s1.
What are the key properties of 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102060588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).