2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde

C15H19Cl2N3OS — CID 175185202

IUPAC2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde
SMILESOC(Cc1ccccc1Cl)(CN1NCNC1C=S)C1(Cl)CC1
InChIInChI=1S/C15H19Cl2N3OS/c16-12-4-2-1-3-11(12)7-15(21,14(17)5-6-14)9-20-13(8-22)18-10-19-20/h1-4,8,13,18-19,21H,5-7,9-10H2
InChIKeyWDCSJQJFNUKYEA-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.08
Rot. Bonds6

About 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde (PubChem CID 175185202) has the molecular formula C15H19Cl2N3OS and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde.

Molecular Properties

Compound Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde
PubChem CID175185202
Molecular FormulaC15H19Cl2N3OS
Molecular Weight360.31 g/mol
Exact Mass359.06
IUPAC Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde
SMILESOC(Cc1ccccc1Cl)(CN1NCNC1C=S)C1(Cl)CC1
InChIInChI=1S/C15H19Cl2N3OS/c16-12-4-2-1-3-11(12)7-15(21,14(17)5-6-14)9-20-13(8-22)18-10-19-20/h1-4,8,13,18-19,21H,5-7,9-10H2
InChIKeyWDCSJQJFNUKYEA-UHFFFAOYSA-N
XLogP2.08
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 137220811
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-hydrazinylpropan-2-ol
CID 10912740
(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol
CID 117094728
S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane
CID 160598702
1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole
CID 54346254
S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate
CID 20677588
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
CID 87072831
2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate
CID 20677595
1-(2-chlorophenyl)-2-(1-methylcyclohexyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19811975
1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione
CID 134177869
1,2-dichloro-3-(2-chlorophenyl)propan-2-ol
CID 142071563
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 11549444

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde?
The IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde (CID 175185202) is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde.
What is the SMILES notation for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde?
The canonical SMILES for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde is OC(Cc1ccccc1Cl)(CN1NCNC1C=S)C1(Cl)CC1.
What is the InChIKey of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde?
The InChIKey is WDCSJQJFNUKYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3OS/c16-12-4-2-1-3-11(12)7-15(21,14(17)5-6-14)9-20-13(8-22)18-10-19-20/h1-4,8,13,18-19,21H,5-7,9-10H2.
What are the key properties of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde?
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde has a molecular weight of 360.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde is sourced from PubChem (CID 175185202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).