3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole

C7H11ClN4 — CID 84660804

IUPAC3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
SMILESClc1n[nH]c(CC2CCCN2)n1
InChIInChI=1S/C7H11ClN4/c8-7-10-6(11-12-7)4-5-2-1-3-9-5/h5,9H,1-4H2,(H,10,11,12)
InChIKeyJVBYMIHVGCVNSR-UHFFFAOYSA-N
MW186.65 g/mol
LogP0.75
Rot. Bonds2

About 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole

3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole (PubChem CID 84660804) has the molecular formula C7H11ClN4 and a molecular weight of 186.65 g/mol. Its IUPAC name is 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
PubChem CID84660804
Molecular FormulaC7H11ClN4
Molecular Weight186.65 g/mol
Exact Mass186.07
IUPAC Name3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
SMILESClc1n[nH]c(CC2CCCN2)n1
InChIInChI=1S/C7H11ClN4/c8-7-10-6(11-12-7)4-5-2-1-3-9-5/h5,9H,1-4H2,(H,10,11,12)
InChIKeyJVBYMIHVGCVNSR-UHFFFAOYSA-N
XLogP0.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.65
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(cyclopentylmethyl)-1H-1,2,4-triazole
CID 130848106
methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 105481943
5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 83867973
5-(pyrrolidin-2-ylmethyl)-2H-tetrazole
CID 53421238
5-(4-chlorophenyl)-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 61366673
4-cyclopentyl-5-methyl-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 105493657
5-chloro-3-(pyrrolidin-2-ylmethyl)-1,2-oxazole
CID 84719045
5-propan-2-yl-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 78969916
5-(2-chlorophenyl)-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 61365687
5-chloro-2-(pyrrolidin-2-ylmethyl)pyridine
CID 82657762
3-chloro-5-(pyrrolidin-2-ylmethyl)pyridine
CID 115008960
5-ethyl-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 82237690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole (CID 84660804) is 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole is Clc1n[nH]c(CC2CCCN2)n1.
What is the InChIKey of 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is JVBYMIHVGCVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4/c8-7-10-6(11-12-7)4-5-2-1-3-9-5/h5,9H,1-4H2,(H,10,11,12).
What are the key properties of 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole?
3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 186.65 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 84660804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).