(3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine

C15H25N7 — CID 154807956

IUPAC(3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
SMILESCC(C)Cn1ncnc1CN1C[C@@H](N)[C@H](c2cn(C)cn2)C1
InChIInChI=1S/C15H25N7/c1-11(2)4-22-15(17-9-19-22)8-21-5-12(13(16)6-21)14-7-20(3)10-18-14/h7,9-13H,4-6,8,16H2,1-3H3/t12-,13-/m1/s1
InChIKeyYDWDXEBDHBSGFP-CHWSQXEVSA-N
MW303.41 g/mol
LogP0.59
Rot. Bonds5

About (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine

(3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine (PubChem CID 154807956) has the molecular formula C15H25N7 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
PubChem CID154807956
Molecular FormulaC15H25N7
Molecular Weight303.41 g/mol
Exact Mass303.22
IUPAC Name(3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
SMILESCC(C)Cn1ncnc1CN1C[C@@H](N)[C@H](c2cn(C)cn2)C1
InChIInChI=1S/C15H25N7/c1-11(2)4-22-15(17-9-19-22)8-21-5-12(13(16)6-21)14-7-20(3)10-18-14/h7,9-13H,4-6,8,16H2,1-3H3/t12-,13-/m1/s1
InChIKeyYDWDXEBDHBSGFP-CHWSQXEVSA-N
XLogP0.59
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
CID 154800186
(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
CID 154767479
2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-yl]ethanol
CID 115970091
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
[2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutyl]methanamine
CID 81011154
[3-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-yl]methanamine
CID 114082090
(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 77078962
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]cyclohexan-1-amine
CID 113395337
N,4-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 115304991
(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 154897799
(3S,4R)-4-(1-methylimidazol-4-yl)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 167765004
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole
CID 116626446

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine (CID 154807956) is (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine is CC(C)Cn1ncnc1CN1C[C@@H](N)[C@H](c2cn(C)cn2)C1.
What is the InChIKey of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
The InChIKey is YDWDXEBDHBSGFP-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H25N7/c1-11(2)4-22-15(17-9-19-22)8-21-5-12(13(16)6-21)14-7-20(3)10-18-14/h7,9-13H,4-6,8,16H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
(3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine has a molecular weight of 303.41 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylimidazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 154807956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).