1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole

C13H15ClN4 — CID 117411502

IUPAC1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole
SMILESCC1(c2ccc(-n3cncn3)c(Cl)c2)CCCN1
InChIInChI=1S/C13H15ClN4/c1-13(5-2-6-16-13)10-3-4-12(11(14)7-10)18-9-15-8-17-18/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyBQOMOHRIQYDPLR-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.52
Rot. Bonds2

About 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole

1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole (PubChem CID 117411502) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole
PubChem CID117411502
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole
SMILESCC1(c2ccc(-n3cncn3)c(Cl)c2)CCCN1
InChIInChI=1S/C13H15ClN4/c1-13(5-2-6-16-13)10-3-4-12(11(14)7-10)18-9-15-8-17-18/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyBQOMOHRIQYDPLR-UHFFFAOYSA-N
XLogP2.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopentyl]methanamine
CID 117443432
2-(4-chloro-3-methylphenyl)-2-methylpyrrolidine
CID 117299725
2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
CID 117445136
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
1,4-dimethyl-6-(2-methylpyrrolidin-2-yl)-2,3-dihydroquinoxaline
CID 117366263
2-(3-chloro-4-cyclohexylphenyl)-2-methylpyrrolidine
CID 117445362
3-chloro-5-(2-methylpyrrolidin-2-yl)-1H-indole
CID 117341459
1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole
CID 117411512
2-(3-chloro-5-methylphenyl)-2-methylpyrrolidine
CID 117299720
1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole
CID 123878752
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117492210
1-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117367826

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole (CID 117411502) is 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole is CC1(c2ccc(-n3cncn3)c(Cl)c2)CCCN1.
What is the InChIKey of 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole?
The InChIKey is BQOMOHRIQYDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c1-13(5-2-6-16-13)10-3-4-12(11(14)7-10)18-9-15-8-17-18/h3-4,7-9,16H,2,5-6H2,1H3.
What are the key properties of 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole?
1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole has a molecular weight of 262.74 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 117411502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).