2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C12H16Cl3N3O — CID 71112963

IUPAC2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C1CC1(Cl)Cl)C(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C12H16Cl3N3O/c1-8(9-4-12(9,14)15)11(19,10(13)2-3-10)5-18-7-16-6-17-18/h6-9,19H,2-5H2,1H3
InChIKeyIVESSNIZFPNYFG-UHFFFAOYSA-N
MW324.64 g/mol
LogP2.61
Rot. Bonds5

About 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 71112963) has the molecular formula C12H16Cl3N3O and a molecular weight of 324.64 g/mol. Its IUPAC name is 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID71112963
Molecular FormulaC12H16Cl3N3O
Molecular Weight324.64 g/mol
Exact Mass323.04
IUPAC Name2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C1CC1(Cl)Cl)C(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C12H16Cl3N3O/c1-8(9-4-12(9,14)15)11(19,10(13)2-3-10)5-18-7-16-6-17-18/h6-9,19H,2-5H2,1H3
InChIKeyIVESSNIZFPNYFG-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71112964
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
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
CID 156631901
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole
CID 174975377
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66894486
4-(4-chlorophenyl)-2-(1-methylsulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14403431
(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 23052508
1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
CID 71296090
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 71112963) is 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C1CC1(Cl)Cl)C(O)(Cn1cncn1)C1(Cl)CC1.
What is the InChIKey of 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is IVESSNIZFPNYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O/c1-8(9-4-12(9,14)15)11(19,10(13)2-3-10)5-18-7-16-6-17-18/h6-9,19H,2-5H2,1H3.
What are the key properties of 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 324.64 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 71112963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).