1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

C12H20N4 — CID 95333088

IUPAC1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)=CCN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C12H20N4/c1-11(2)5-7-15-6-3-4-12(15)8-16-10-13-9-14-16/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1
InChIKeyXVYUKXUYTAKXNB-LBPRGKRZSA-N
MW220.32 g/mol
LogP1.71
Rot. Bonds4

About 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95333088) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95333088
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)=CCN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C12H20N4/c1-11(2)5-7-15-6-3-4-12(15)8-16-10-13-9-14-16/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1
InChIKeyXVYUKXUYTAKXNB-LBPRGKRZSA-N
XLogP1.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.71
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

1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307748
N-(2-acetamidoethyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95978835
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129461241
1-[[(2S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 129427030
N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 95609973
N-(1-ethylpiperidin-4-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95307679
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95304967
(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426169
3-ethyl-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95293109

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95333088) is 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is CC(C)=CCN1CCC[C@H]1Cn1cncn1.
What is the InChIKey of 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XVYUKXUYTAKXNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20N4/c1-11(2)5-7-15-6-3-4-12(15)8-16-10-13-9-14-16/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 220.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95333088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).