(2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol

C15H20ClN3O2 — CID 164631978

IUPAC(2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol
SMILESCCOCC[C@H](O)Cn1nnc(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H20ClN3O2/c1-3-21-9-8-14(20)10-19-11(2)15(17-18-19)12-4-6-13(16)7-5-12/h4-7,14,20H,3,8-10H2,1-2H3/t14-/m0/s1
InChIKeyLWFVSTAJMLZNAY-AWEZNQCLSA-N
MW309.80 g/mol
LogP2.69
Rot. Bonds7

About (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol

(2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol (PubChem CID 164631978) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol
PubChem CID164631978
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name(2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol
SMILESCCOCC[C@H](O)Cn1nnc(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H20ClN3O2/c1-3-21-9-8-14(20)10-19-11(2)15(17-18-19)12-4-6-13(16)7-5-12/h4-7,14,20H,3,8-10H2,1-2H3/t14-/m0/s1
InChIKeyLWFVSTAJMLZNAY-AWEZNQCLSA-N
XLogP2.69
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol?
The IUPAC name of (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol (CID 164631978) is (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol is CCOCC[C@H](O)Cn1nnc(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol?
The InChIKey is LWFVSTAJMLZNAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-3-21-9-8-14(20)10-19-11(2)15(17-18-19)12-4-6-13(16)7-5-12/h4-7,14,20H,3,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol?
(2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol has a molecular weight of 309.80 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]-4-ethoxybutan-2-ol is sourced from PubChem (CID 164631978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).