3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine

C12H12ClN5 — CID 535812

IUPAC3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine
SMILESClc1ccc(-c2nnc(N3CCCC3)nn2)cc1
InChIInChI=1S/C12H12ClN5/c13-10-5-3-9(4-6-10)11-14-16-12(17-15-11)18-7-1-2-8-18/h3-6H,1-2,7-8H2
InChIKeyDHASBLMRLCYQMW-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.19
Rot. Bonds2

About 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine

3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine (PubChem CID 535812) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine
PubChem CID535812
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine
SMILESClc1ccc(-c2nnc(N3CCCC3)nn2)cc1
InChIInChI=1S/C12H12ClN5/c13-10-5-3-9(4-6-10)11-14-16-12(17-15-11)18-7-1-2-8-18/h3-6H,1-2,7-8H2
InChIKeyDHASBLMRLCYQMW-UHFFFAOYSA-N
XLogP2.19
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Chlorophenyl)-2-[(4-fluorophenyl)methyl]tetrazole
CID 2730635
s-Tetrazine, 3-(p-chlorophenyl)-6-dimethylamino-
CID 99388
1-allyl-5-(3-chlorophenyl)-1H-1,2,3,4-tetraazole
CID 1473377
3-(4-Chlorophenyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
CID 1487852
5-(4-Chlorophenyl)-1-propyl-1H-1,2,3,4-tetrazole
CID 1490127
5-(3-chlorophenyl)-1-propyl-1H-1,2,3,4-tetraazole
CID 1490175
2-(4-Chloro-benzyl)-5-phenyl-2H-tetrazole
CID 763900
3-[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]propanenitrile
CID 8107163
4-Benzyl-1-[3-[5-(4-chlorophenyl)tetrazol-1-yl]propyl]piperidine
CID 137640906
1,2,4,5-Tetrazine, 3-(4-chlorophenyl)-
CID 12288263
Piperidine, 1-(2-(5-(4-chlorophenyl)-2H-tetrazol-2-yl)ethyl)-
CID 863231
Piperidine, 1-(2-(5-(4-chlorophenyl)-2H-tetrazol-2-yl)ethyl)-, monohydrochloride
CID 3074478

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine (CID 535812) is 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine is Clc1ccc(-c2nnc(N3CCCC3)nn2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine?
The InChIKey is DHASBLMRLCYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c13-10-5-3-9(4-6-10)11-14-16-12(17-15-11)18-7-1-2-8-18/h3-6H,1-2,7-8H2.
What are the key properties of 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine?
3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine has a molecular weight of 261.72 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-pyrrolidin-1-yl-1,2,4,5-tetrazine is sourced from PubChem (CID 535812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).