3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C16H21ClN4 — CID 99823891

IUPAC3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESC[C@@H](CN1CCC[C@@H]1c1nncn1C)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4/c1-12(13-5-3-6-14(17)9-13)10-21-8-4-7-15(21)16-19-18-11-20(16)2/h3,5-6,9,11-12,15H,4,7-8,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyGIGSBEMMPNFGKL-SWLSCSKDSA-N
MW304.82 g/mol
LogP3.41
Rot. Bonds4

About 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 99823891) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID99823891
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESC[C@@H](CN1CCC[C@@H]1c1nncn1C)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4/c1-12(13-5-3-6-14(17)9-13)10-21-8-4-7-15(21)16-19-18-11-20(16)2/h3,5-6,9,11-12,15H,4,7-8,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyGIGSBEMMPNFGKL-SWLSCSKDSA-N
XLogP3.41
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenyl)propyl]piperidin-3-amine
CID 120834767
1-[2-(3-chlorophenyl)propyl]-N-methylpiperidin-3-amine
CID 120837905
(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 97060329
1-[2-(3-chlorophenyl)propyl]piperidin-4-ol
CID 86804164
3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 75396604
2-[1-[(2S)-2-(3-chlorophenyl)propyl]piperidin-4-yl]acetamide
CID 99828801
1-[2-(3-chlorophenyl)-2-cyclohexylethyl]-N-methylpiperidin-2-amine
CID 68853104
3-[(2S,4R)-1-[2-(3-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982263
(8S)-N-[(2S)-2-(3-chlorophenyl)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 99824859
1-(3-chlorophenyl)-3-(2-ethylpyrrolidin-1-yl)propan-1-amine
CID 55098305
methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 102554138
5-(3-chlorophenyl)-2-[[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 97076109

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 99823891) is 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is C[C@@H](CN1CCC[C@@H]1c1nncn1C)c1cccc(Cl)c1.
What is the InChIKey of 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is GIGSBEMMPNFGKL-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-12(13-5-3-6-14(17)9-13)10-21-8-4-7-15(21)16-19-18-11-20(16)2/h3,5-6,9,11-12,15H,4,7-8,10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 304.82 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 99823891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).