1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole

C15H17Cl2N3O3S2 — CID 54346254

IUPAC1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole
SMILESCOS(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C15H17Cl2N3O3S2/c1-23-25(22)24-13-18-10-19-20(13)9-15(21,14(17)6-7-14)8-11-4-2-3-5-12(11)16/h2-5,10,21H,6-9H2,1H3
InChIKeyUCMVWYURJPBYRV-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.99
Rot. Bonds8

About 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole

1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole (PubChem CID 54346254) has the molecular formula C15H17Cl2N3O3S2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole
PubChem CID54346254
Molecular FormulaC15H17Cl2N3O3S2
Molecular Weight422.36 g/mol
Exact Mass421.01
IUPAC Name1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole
SMILESCOS(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C15H17Cl2N3O3S2/c1-23-25(22)24-13-18-10-19-20(13)9-15(21,14(17)6-7-14)8-11-4-2-3-5-12(11)16/h2-5,10,21H,6-9H2,1H3
InChIKeyUCMVWYURJPBYRV-UHFFFAOYSA-N
XLogP2.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane
CID 160598702
2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate
CID 20677595
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]-4H-1,2,4-triazol-3-one
CID 137220811
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-hydrazinylpropan-2-ol
CID 10912740
1-(2-chlorophenyl)-2-(1-methylcyclohexyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19811975
(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol
CID 117094728
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-carbothialdehyde
CID 175185202
methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate
CID 87169050
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
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-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;methane
CID 158943651

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole (CID 54346254) is 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole is COS(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1.
What is the InChIKey of 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole?
The InChIKey is UCMVWYURJPBYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O3S2/c1-23-25(22)24-13-18-10-19-20(13)9-15(21,14(17)6-7-14)8-11-4-2-3-5-12(11)16/h2-5,10,21H,6-9H2,1H3.
What are the key properties of 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole?
1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole has a molecular weight of 422.36 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-5-methoxysulfinylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 54346254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).