2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol

C10H12ClN3O — CID 15022048

IUPAC2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
SMILESC#CCC(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C10H12ClN3O/c1-2-3-10(15,9(11)4-5-9)6-14-8-12-7-13-14/h1,7-8,15H,3-6H2
InChIKeyZXGFCCBZEOEBDJ-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.80
Rot. Bonds4

About 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol

2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol (PubChem CID 15022048) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol.

Molecular Properties

Compound Name2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
PubChem CID15022048
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
SMILESC#CCC(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C10H12ClN3O/c1-2-3-10(15,9(11)4-5-9)6-14-8-12-7-13-14/h1,7-8,15H,3-6H2
InChIKeyZXGFCCBZEOEBDJ-UHFFFAOYSA-N
XLogP0.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
CID 124927499
2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71112964
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66894486
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
CID 156631901
1-(2-chlorophenyl)-2-(1-methylcyclohexyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19811975
1-(3-chloropyridazin-4-yl)-2-(1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 121254759
(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
1-[1-(2-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-2-yl]cyclopropane-1-carbonitrile
CID 19010587
4-(4-chlorophenyl)-2-(1-methylsulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14403431
1-(4-chlorophenyl)-1-[1-(hydroxymethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14994823
2-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 71322817

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
The IUPAC name of 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol (CID 15022048) is 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol.
What is the SMILES notation for 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
The canonical SMILES for 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol is C#CCC(O)(Cn1cncn1)C1(Cl)CC1.
What is the InChIKey of 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
The InChIKey is ZXGFCCBZEOEBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-2-3-10(15,9(11)4-5-9)6-14-8-12-7-13-14/h1,7-8,15H,3-6H2.
What are the key properties of 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol has a molecular weight of 225.68 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol is sourced from PubChem (CID 15022048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).