2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol

C20H32N4O — CID 31134247

IUPAC2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)CC1
InChIInChI=1S/C20H32N4O/c1-15(2)17-7-5-16(6-8-17)13-23-11-9-18(10-12-23)24-14-19(21-22-24)20(3,4)25/h5,14,17-18,25H,1,6-13H2,2-4H3/t17-/m1/s1
InChIKeyLFSZTQVAVBTABW-QGZVFWFLSA-N
MW344.50 g/mol
LogP3.44
Rot. Bonds5

About 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol

2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol (PubChem CID 31134247) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol
PubChem CID31134247
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)CC1
InChIInChI=1S/C20H32N4O/c1-15(2)17-7-5-16(6-8-17)13-23-11-9-18(10-12-23)24-14-19(21-22-24)20(3,4)25/h5,14,17-18,25H,1,6-13H2,2-4H3/t17-/m1/s1
InChIKeyLFSZTQVAVBTABW-QGZVFWFLSA-N
XLogP3.44
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.44
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 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol (CID 31134247) is 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol is C=C(C)[C@@H]1CC=C(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)CC1.
What is the InChIKey of 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol?
The InChIKey is LFSZTQVAVBTABW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15(2)17-7-5-16(6-8-17)13-23-11-9-18(10-12-23)24-14-19(21-22-24)20(3,4)25/h5,14,17-18,25H,1,6-13H2,2-4H3/t17-/m1/s1.
What are the key properties of 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol?
2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol has a molecular weight of 344.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 31134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).