4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole

C12H13ClN4 — CID 82480433

IUPAC4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
SMILESClc1ccc(-n2cnnc2C2CCCN2)cc1
InChIInChI=1S/C12H13ClN4/c13-9-3-5-10(6-4-9)17-8-15-16-12(17)11-2-1-7-14-11/h3-6,8,11,14H,1-2,7H2
InChIKeyKXBOJHOXWXZBHF-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.35
Rot. Bonds2

About 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole

4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole (PubChem CID 82480433) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
PubChem CID82480433
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
SMILESClc1ccc(-n2cnnc2C2CCCN2)cc1
InChIInChI=1S/C12H13ClN4/c13-9-3-5-10(6-4-9)17-8-15-16-12(17)11-2-1-7-14-11/h3-6,8,11,14H,1-2,7H2
InChIKeyKXBOJHOXWXZBHF-UHFFFAOYSA-N
XLogP2.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylphenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
CID 82473887
4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480645
2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 62406028
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
6-chloro-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 84750911
(2R)-2-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 104915223
2-(4-methyl-1,2,4-triazol-3-yl)azepane
CID 64562303
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464
2-[(2S)-pyrrolidin-2-yl]-1-[4-[4-[2-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]phenyl]phenyl]imidazole
CID 121349923
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
6-(4-chlorophenyl)-3-[(2S)-piperidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99982464
1-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-ylimidazole
CID 57420134

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole (CID 82480433) is 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole is Clc1ccc(-n2cnnc2C2CCCN2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole?
The InChIKey is KXBOJHOXWXZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-9-3-5-10(6-4-9)17-8-15-16-12(17)11-2-1-7-14-11/h3-6,8,11,14H,1-2,7H2.
What are the key properties of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole?
4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole has a molecular weight of 248.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole is sourced from PubChem (CID 82480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).