3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol

C16H18ClN3O2 — CID 13116852

IUPAC3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
SMILESC#CC(O)(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C16H18ClN3O2/c1-5-16(21,15(2,3)4)14(20-11-18-10-19-20)22-13-8-6-12(17)7-9-13/h1,6-11,14,21H,2-4H3
InChIKeyRCTVEQUOEYGNEP-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.92
Rot. Bonds4

About 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol

3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol (PubChem CID 13116852) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
PubChem CID13116852
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
SMILESC#CC(O)(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C16H18ClN3O2/c1-5-16(21,15(2,3)4)14(20-11-18-10-19-20)22-13-8-6-12(17)7-9-13/h1,6-11,14,21H,2-4H3
InChIKeyRCTVEQUOEYGNEP-UHFFFAOYSA-N
XLogP2.92
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol?
The IUPAC name of 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol (CID 13116852) is 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol.
What is the SMILES notation for 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol?
The canonical SMILES for 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol is C#CC(O)(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C.
What is the InChIKey of 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol?
The InChIKey is RCTVEQUOEYGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-5-16(21,15(2,3)4)14(20-11-18-10-19-20)22-13-8-6-12(17)7-9-13/h1,6-11,14,21H,2-4H3.
What are the key properties of 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol?
3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol has a molecular weight of 319.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol is sourced from PubChem (CID 13116852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).