(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol

C19H25N3O3 — CID 13364764

IUPAC(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)(/C=C/c1ccc(C2OCCO2)cc1)Cn1cncn1
InChIInChI=1S/C19H25N3O3/c1-18(2,3)19(23,12-22-14-20-13-21-22)9-8-15-4-6-16(7-5-15)17-24-10-11-25-17/h4-9,13-14,17,23H,10-12H2,1-3H3/b9-8+
InChIKeyXVCDKENRLJWCIT-CMDGGOBGSA-N
MW343.43 g/mol
LogP2.81
Rot. Bonds5

About (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol

(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol (PubChem CID 13364764) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
PubChem CID13364764
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)(/C=C/c1ccc(C2OCCO2)cc1)Cn1cncn1
InChIInChI=1S/C19H25N3O3/c1-18(2,3)19(23,12-22-14-20-13-21-22)9-8-15-4-6-16(7-5-15)17-24-10-11-25-17/h4-9,13-14,17,23H,10-12H2,1-3H3/b9-8+
InChIKeyXVCDKENRLJWCIT-CMDGGOBGSA-N
XLogP2.81
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
CID 19994976
(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 23052508
2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 142659810
(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 40634106
3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363270
2-[4-[(E)-2-phenylethenyl]phenyl]-1,3-dioxolane
CID 170873890
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol
CID 44572080
1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 142410796
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14769754
2-phenyl-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56780681
(2S)-2-phenyl-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610148

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
The IUPAC name of (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol (CID 13364764) is (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol.
What is the SMILES notation for (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
The canonical SMILES for (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol is CC(C)(C)C(O)(/C=C/c1ccc(C2OCCO2)cc1)Cn1cncn1.
What is the InChIKey of (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
The InChIKey is XVCDKENRLJWCIT-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-18(2,3)19(23,12-22-14-20-13-21-22)9-8-15-4-6-16(7-5-15)17-24-10-11-25-17/h4-9,13-14,17,23H,10-12H2,1-3H3/b9-8+.
What are the key properties of (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol has a molecular weight of 343.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol is sourced from PubChem (CID 13364764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).