1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol

C9H16ClN3O — CID 86748513

IUPAC1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol
SMILESCCC(CC)C(O)C(Cl)c1ncn[nH]1
InChIInChI=1S/C9H16ClN3O/c1-3-6(4-2)8(14)7(10)9-11-5-12-13-9/h5-8,14H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyHPSRTWSIDFCUDQ-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.88
Rot. Bonds5

About 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol

1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol (PubChem CID 86748513) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol.

Molecular Properties

Compound Name1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol
PubChem CID86748513
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol
SMILESCCC(CC)C(O)C(Cl)c1ncn[nH]1
InChIInChI=1S/C9H16ClN3O/c1-3-6(4-2)8(14)7(10)9-11-5-12-13-9/h5-8,14H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyHPSRTWSIDFCUDQ-UHFFFAOYSA-N
XLogP1.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol?
The IUPAC name of 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol (CID 86748513) is 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol.
What is the SMILES notation for 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol?
The canonical SMILES for 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol is CCC(CC)C(O)C(Cl)c1ncn[nH]1.
What is the InChIKey of 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol?
The InChIKey is HPSRTWSIDFCUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-3-6(4-2)8(14)7(10)9-11-5-12-13-9/h5-8,14H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol?
1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol has a molecular weight of 217.70 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol is sourced from PubChem (CID 86748513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).