5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol

C16H22ClN3O — CID 71752338

IUPAC5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol
SMILES[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i1D3,2D3,3D3
InChIKeyPXMNMQRDXWABCY-GQALSZNTSA-N
MW316.88 g/mol
LogP3.34
Rot. Bonds5

About 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol

5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol (PubChem CID 71752338) has the molecular formula C16H22ClN3O and a molecular weight of 316.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol
PubChem CID71752338
Molecular FormulaC16H22ClN3O
Molecular Weight316.88 g/mol
Exact Mass316.20
IUPAC Name5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol
SMILES[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i1D3,2D3,3D3
InChIKeyPXMNMQRDXWABCY-GQALSZNTSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol?
The IUPAC name of 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol (CID 71752338) is 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol.
What is the SMILES notation for 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol?
The canonical SMILES for 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol is [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol?
The InChIKey is PXMNMQRDXWABCY-GQALSZNTSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol?
5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol has a molecular weight of 316.88 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol is sourced from PubChem (CID 71752338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).