2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C12H16Cl3N3O — CID 71112964

IUPAC2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1(CC(O)(Cn2cncn2)C2(Cl)CC2)CC1(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-9(5-12(9,14)15)4-11(19,10(13)2-3-10)6-18-8-16-7-17-18/h7-8,19H,2-6H2,1H3
InChIKeyGDQIUKQZQWQTOA-UHFFFAOYSA-N
MW324.64 g/mol
LogP2.75
Rot. Bonds5

About 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71112964) has the molecular formula C12H16Cl3N3O and a molecular weight of 324.64 g/mol. Its IUPAC name is 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID71112964
Molecular FormulaC12H16Cl3N3O
Molecular Weight324.64 g/mol
Exact Mass323.04
IUPAC Name2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1(CC(O)(Cn2cncn2)C2(Cl)CC2)CC1(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-9(5-12(9,14)15)4-11(19,10(13)2-3-10)6-18-8-16-7-17-18/h7-8,19H,2-6H2,1H3
InChIKeyGDQIUKQZQWQTOA-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 15022048
(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
CID 124927499
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
CID 156631901
4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66894486
1-(3-chloropyridazin-4-yl)-2-(1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 121254759
1-(2-chlorophenyl)-2-(1-methylcyclohexyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19811975
4-(4-chlorophenyl)-2-(1-methylsulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14403431
(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171040304
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71112964) is 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CC1(CC(O)(Cn2cncn2)C2(Cl)CC2)CC1(Cl)Cl.
What is the InChIKey of 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is GDQIUKQZQWQTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O/c1-9(5-12(9,14)15)4-11(19,10(13)2-3-10)6-18-8-16-7-17-18/h7-8,19H,2-6H2,1H3.
What are the key properties of 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 324.64 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).