(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

C14H21Cl2N5 — CID 120761506

IUPAC(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.Cn1ncnc1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H19N5.2ClH/c1-18-14(16-10-17-18)9-19-7-12(13(15)8-19)11-5-3-2-4-6-11;;/h2-6,10,12-13H,7-9,15H2,1H3;2*1H/t12-,13+;;/m0../s1
InChIKeyZWILBASPAZNHMO-CQSOCPNPSA-N
MW330.26 g/mol
LogP1.59
Rot. Bonds3

About (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (PubChem CID 120761506) has the molecular formula C14H21Cl2N5 and a molecular weight of 330.26 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
PubChem CID120761506
Molecular FormulaC14H21Cl2N5
Molecular Weight330.26 g/mol
Exact Mass329.12
IUPAC Name(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.Cn1ncnc1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H19N5.2ClH/c1-18-14(16-10-17-18)9-19-7-12(13(15)8-19)11-5-3-2-4-6-11;;/h2-6,10,12-13H,7-9,15H2,1H3;2*1H/t12-,13+;;/m0../s1
InChIKeyZWILBASPAZNHMO-CQSOCPNPSA-N
XLogP1.59
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762
(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120761550
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770494
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760521
(3S,4R)-1-[(1-methylbenzimidazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770285
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (CID 120761506) is (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is Cl.Cl.Cn1ncnc1CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is ZWILBASPAZNHMO-CQSOCPNPSA-N. The full InChI is InChI=1S/C14H19N5.2ClH/c1-18-14(16-10-17-18)9-19-7-12(13(15)8-19)11-5-3-2-4-6-11;;/h2-6,10,12-13H,7-9,15H2,1H3;2*1H/t12-,13+;;/m0../s1.
What are the key properties of (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 330.26 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 120761506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).