1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol

C15H20ClN3O — CID 68794349

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol
SMILESCC(C)(C)C(O)C(Cc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C15H20ClN3O/c1-15(2,3)13(20)12(14-17-9-18-19-14)8-10-4-6-11(16)7-5-10/h4-7,9,12-13,20H,8H2,1-3H3,(H,17,18,19)
InChIKeySNKNLINXKBETHF-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol

1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol (PubChem CID 68794349) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol
PubChem CID68794349
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol
SMILESCC(C)(C)C(O)C(Cc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C15H20ClN3O/c1-15(2,3)13(20)12(14-17-9-18-19-14)8-10-4-6-11(16)7-5-10/h4-7,9,12-13,20H,8H2,1-3H3,(H,17,18,19)
InChIKeySNKNLINXKBETHF-UHFFFAOYSA-N
XLogP3.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol (CID 68794349) is 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol is CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol?
The InChIKey is SNKNLINXKBETHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-15(2,3)13(20)12(14-17-9-18-19-14)8-10-4-6-11(16)7-5-10/h4-7,9,12-13,20H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol?
1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol has a molecular weight of 293.80 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-ol is sourced from PubChem (CID 68794349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).