(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine

C14H19N5 — CID 120761845

IUPAC(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine
SMILESN[C@@H]1CN(CCn2cncn2)C[C@H]1c1ccccc1
InChIInChI=1S/C14H19N5/c15-14-9-18(6-7-19-11-16-10-17-19)8-13(14)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9,15H2/t13-,14+/m0/s1
InChIKeyYNQBCIBININUJZ-UONOGXRCSA-N
MW257.34 g/mol
LogP0.70
Rot. Bonds4

About (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine

(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine (PubChem CID 120761845) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine
PubChem CID120761845
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine
SMILESN[C@@H]1CN(CCn2cncn2)C[C@H]1c1ccccc1
InChIInChI=1S/C14H19N5/c15-14-9-18(6-7-19-11-16-10-17-19)8-13(14)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9,15H2/t13-,14+/m0/s1
InChIKeyYNQBCIBININUJZ-UONOGXRCSA-N
XLogP0.70
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120846749
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
2-(3-amino-4-phenylpyrrolidin-1-yl)acetonitrile
CID 118128434
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
CID 120760546
3-(3-amino-4-phenylpyrrolidin-1-yl)-N-methylpropanamide
CID 114263409

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine (CID 120761845) is (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine is N[C@@H]1CN(CCn2cncn2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is YNQBCIBININUJZ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H19N5/c15-14-9-18(6-7-19-11-16-10-17-19)8-13(14)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9,15H2/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine?
(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 257.34 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 120761845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).