2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione

C14H15Cl2N3OS — CID 15405374

IUPAC2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
SMILESO[C@](Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m1/s1
InChIKeyMNHVNIJQQRJYDH-CQSZACIVSA-N
MW344.27 g/mol
LogP3.34
Rot. Bonds5

About 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione

2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione (PubChem CID 15405374) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
PubChem CID15405374
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
SMILESO[C@](Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m1/s1
InChIKeyMNHVNIJQQRJYDH-CQSZACIVSA-N
XLogP3.34
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione (CID 15405374) is 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione is O[C@](Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1.
What is the InChIKey of 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is MNHVNIJQQRJYDH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m1/s1.
What are the key properties of 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione?
2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 344.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 15405374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).