(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol

C14H16Cl2N3O+ — CID 117094728

IUPAC(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol
SMILESO[C@](Cc1ccccc1Cl)(C[n+]1cnc[nH]1)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/p+1/t14-/m1/s1
InChIKeyHHUQPWODPBDTLI-CQSZACIVSA-O
MW313.21 g/mol
LogP2.10
Rot. Bonds5

About (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol

(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol (PubChem CID 117094728) has the molecular formula C14H16Cl2N3O+ and a molecular weight of 313.21 g/mol. Its IUPAC name is (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol
PubChem CID117094728
Molecular FormulaC14H16Cl2N3O+
Molecular Weight313.21 g/mol
Exact Mass312.07
IUPAC Name(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol
SMILESO[C@](Cc1ccccc1Cl)(C[n+]1cnc[nH]1)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/p+1/t14-/m1/s1
InChIKeyHHUQPWODPBDTLI-CQSZACIVSA-O
XLogP2.10
TPSA52.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol?
The IUPAC name of (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol (CID 117094728) is (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol is O[C@](Cc1ccccc1Cl)(C[n+]1cnc[nH]1)C1(Cl)CC1.
What is the InChIKey of (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol?
The InChIKey is HHUQPWODPBDTLI-CQSZACIVSA-O. The full InChI is InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol?
(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol has a molecular weight of 313.21 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-2-ium-2-yl)propan-2-ol is sourced from PubChem (CID 117094728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).