(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol

C18H17N3O — CID 40521418

IUPAC(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol
SMILESC=C[C@H](n1cncn1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O/c1-2-17(21-14-19-13-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-14,17,22H,1H2/t17-/m0/s1
InChIKeyDPPGMVHXXRQNNI-KRWDZBQOSA-N
MW291.35 g/mol
LogP2.94
Rot. Bonds5

About (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol

(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol (PubChem CID 40521418) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol
PubChem CID40521418
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol
SMILESC=C[C@H](n1cncn1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O/c1-2-17(21-14-19-13-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-14,17,22H,1H2/t17-/m0/s1
InChIKeyDPPGMVHXXRQNNI-KRWDZBQOSA-N
XLogP2.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol?
The IUPAC name of (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol (CID 40521418) is (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol.
What is the SMILES notation for (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol?
The canonical SMILES for (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol is C=C[C@H](n1cncn1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol?
The InChIKey is DPPGMVHXXRQNNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-17(21-14-19-13-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-14,17,22H,1H2/t17-/m0/s1.
What are the key properties of (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol?
(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol has a molecular weight of 291.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol is sourced from PubChem (CID 40521418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).