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

C12H22N4 — CID 95307748

IUPAC1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)CCN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C12H22N4/c1-11(2)5-7-15-6-3-4-12(15)8-16-10-13-9-14-16/h9-12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyNILHHDSTNKDNEY-LBPRGKRZSA-N
MW222.34 g/mol
LogP1.79
Rot. Bonds5

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

1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95307748) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95307748
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)CCN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C12H22N4/c1-11(2)5-7-15-6-3-4-12(15)8-16-10-13-9-14-16/h9-12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyNILHHDSTNKDNEY-LBPRGKRZSA-N
XLogP1.79
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 129427030
1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95333088
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
N-methyl-1-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]methanamine
CID 119928396
(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
3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propane-1-sulfonamide
CID 95610028
[(2R)-1-(3-methylbutyl)pyrrolidin-2-yl]methanamine
CID 93497649
N-(5-methyl-1,2-oxazol-3-yl)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95346785
1-[3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
3-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 95609927
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95304967

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95307748) is 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is CC(C)CCN1CCC[C@H]1Cn1cncn1.
What is the InChIKey of 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is NILHHDSTNKDNEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22N4/c1-11(2)5-7-15-6-3-4-12(15)8-16-10-13-9-14-16/h9-12H,3-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 222.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95307748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).