1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol

C18H22N4O — CID 136574408

IUPAC1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol
SMILESC=CCC1(O)CN(Cc2nnn(-c3ccccc3)c2C2CC2)C1
InChIInChI=1S/C18H22N4O/c1-2-10-18(23)12-21(13-18)11-16-17(14-8-9-14)22(20-19-16)15-6-4-3-5-7-15/h2-7,14,23H,1,8-13H2
InChIKeyFTTDVLUTVKZWAC-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.27
Rot. Bonds6

About 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol

1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol (PubChem CID 136574408) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol.

Molecular Properties

Compound Name1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol
PubChem CID136574408
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol
SMILESC=CCC1(O)CN(Cc2nnn(-c3ccccc3)c2C2CC2)C1
InChIInChI=1S/C18H22N4O/c1-2-10-18(23)12-21(13-18)11-16-17(14-8-9-14)22(20-19-16)15-6-4-3-5-7-15/h2-7,14,23H,1,8-13H2
InChIKeyFTTDVLUTVKZWAC-UHFFFAOYSA-N
XLogP2.27
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol?
The IUPAC name of 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol (CID 136574408) is 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol.
What is the SMILES notation for 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol?
The canonical SMILES for 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol is C=CCC1(O)CN(Cc2nnn(-c3ccccc3)c2C2CC2)C1.
What is the InChIKey of 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol?
The InChIKey is FTTDVLUTVKZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-10-18(23)12-21(13-18)11-16-17(14-8-9-14)22(20-19-16)15-6-4-3-5-7-15/h2-7,14,23H,1,8-13H2.
What are the key properties of 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol?
1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol has a molecular weight of 310.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-1-phenyltriazol-4-yl)methyl]-3-prop-2-enylazetidin-3-ol is sourced from PubChem (CID 136574408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).