1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole

C13H15ClN4 — CID 117411512

IUPAC1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole
SMILESClc1cc(CC2CCCN2)ccc1-n1cncn1
InChIInChI=1S/C13H15ClN4/c14-12-7-10(6-11-2-1-5-16-11)3-4-13(12)18-9-15-8-17-18/h3-4,7-9,11,16H,1-2,5-6H2
InChIKeyYHNXWAGAHIPNIP-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole

1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole (PubChem CID 117411512) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole
PubChem CID117411512
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole
SMILESClc1cc(CC2CCCN2)ccc1-n1cncn1
InChIInChI=1S/C13H15ClN4/c14-12-7-10(6-11-2-1-5-16-11)3-4-13(12)18-9-15-8-17-18/h3-4,7-9,11,16H,1-2,5-6H2
InChIKeyYHNXWAGAHIPNIP-UHFFFAOYSA-N
XLogP2.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperidine
CID 117447160
1-(2-chlorophenyl)-4-(pyrrolidin-2-ylmethyl)pyrazole
CID 115054113
2-[[3-chloro-4-(methoxymethyl)phenyl]methyl]pyrrolidine
CID 117352079
2-[[3-chloro-4-(cyclopropylmethoxy)phenyl]methyl]pyrrolidine
CID 117418728
N-(piperidin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 106633347
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[(3-chloro-4-methoxyphenyl)methyl]piperidine
CID 82084437
2-[[3-chloro-4-(oxolan-3-yl)phenyl]methyl]pyrrolidine
CID 117418918
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
3-chloro-5-(pyrrolidin-2-ylmethyl)pyridine
CID 115008960
2-pyrrolidin-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 119866390
1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole
CID 117411502

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole (CID 117411512) is 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole is Clc1cc(CC2CCCN2)ccc1-n1cncn1.
What is the InChIKey of 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole?
The InChIKey is YHNXWAGAHIPNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-12-7-10(6-11-2-1-5-16-11)3-4-13(12)18-9-15-8-17-18/h3-4,7-9,11,16H,1-2,5-6H2.
What are the key properties of 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole?
1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole has a molecular weight of 262.74 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(pyrrolidin-2-ylmethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 117411512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).