3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C18H28N4 — CID 167968169

IUPAC3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESC1=C(CCN2CCC(c3nnc4n3CCC4)CC2)CCCC1
InChIInChI=1S/C18H28N4/c1-2-5-15(6-3-1)8-12-21-13-9-16(10-14-21)18-20-19-17-7-4-11-22(17)18/h5,16H,1-4,6-14H2
InChIKeyCURZSCUHUVQZQV-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.29
Rot. Bonds4

About 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 167968169) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID167968169
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESC1=C(CCN2CCC(c3nnc4n3CCC4)CC2)CCCC1
InChIInChI=1S/C18H28N4/c1-2-5-15(6-3-1)8-12-21-13-9-16(10-14-21)18-20-19-17-7-4-11-22(17)18/h5,16H,1-4,6-14H2
InChIKeyCURZSCUHUVQZQV-UHFFFAOYSA-N
XLogP3.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-amine
CID 120856077
1-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxylic acid
CID 82476753
1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine;trifluoroborane
CID 10944742
5-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 154774973
1-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethylpiperazine
CID 82287017
cyclobutyl-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]methanone
CID 113073170
2-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]acetic acid
CID 82119731
5-(4-chlorophenyl)-2-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 167881176
2-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 56817361
3-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149171
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 75479285
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)cyclohexan-1-amine
CID 63044408

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 167968169) is 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is C1=C(CCN2CCC(c3nnc4n3CCC4)CC2)CCCC1.
What is the InChIKey of 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is CURZSCUHUVQZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-2-5-15(6-3-1)8-12-21-13-9-16(10-14-21)18-20-19-17-7-4-11-22(17)18/h5,16H,1-4,6-14H2.
What are the key properties of 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 300.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(cyclohexen-1-yl)ethyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 167968169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).