3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

C15H19ClN4 — CID 129367242

IUPAC3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCC[C@H]2c2cccc(Cl)c2)n1C
InChIInChI=1S/C15H19ClN4/c1-11-17-18-15(19(11)2)10-20-8-4-7-14(20)12-5-3-6-13(16)9-12/h3,5-6,9,14H,4,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyNYWHCOLTVBGPFQ-AWEZNQCLSA-N
MW290.80 g/mol
LogP3.11
Rot. Bonds3

About 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 129367242) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID129367242
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCC[C@H]2c2cccc(Cl)c2)n1C
InChIInChI=1S/C15H19ClN4/c1-11-17-18-15(19(11)2)10-20-8-4-7-14(20)12-5-3-6-13(16)9-12/h3,5-6,9,14H,4,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyNYWHCOLTVBGPFQ-AWEZNQCLSA-N
XLogP3.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 95584318
3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 94138790
4-ethyl-3-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole
CID 97211558
1-[(4-chlorophenyl)methyl]-2-(3-methylphenyl)pyrrolidine
CID 20895828
[3-[[2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750995
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
(2R)-2-(3-chlorophenyl)-1-(2-methyl-2-methylsulfonylpropyl)pyrrolidine
CID 97332250
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841372
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083
(2R)-1-tert-butyl-2-(3-chlorophenyl)pyrrolidine
CID 157382871
1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51313378
2-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 60503183

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (CID 129367242) is 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CN2CCC[C@H]2c2cccc(Cl)c2)n1C.
What is the InChIKey of 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is NYWHCOLTVBGPFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-11-17-18-15(19(11)2)10-20-8-4-7-14(20)12-5-3-6-13(16)9-12/h3,5-6,9,14H,4,7-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 290.80 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 129367242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).