2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C12H20N4 — CID 163356129

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1nnc(CN2CC3CCCC3C2)n1C
InChIInChI=1S/C12H20N4/c1-9-13-14-12(15(9)2)8-16-6-10-4-3-5-11(10)7-16/h10-11H,3-8H2,1-2H3
InChIKeyXWTUFYFUGMXXND-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.36
Rot. Bonds2

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 163356129) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID163356129
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1nnc(CN2CC3CCCC3C2)n1C
InChIInChI=1S/C12H20N4/c1-9-13-14-12(15(9)2)8-16-6-10-4-3-5-11(10)7-16/h10-11H,3-8H2,1-2H3
InChIKeyXWTUFYFUGMXXND-UHFFFAOYSA-N
XLogP1.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 163356129) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1nnc(CN2CC3CCCC3C2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is XWTUFYFUGMXXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-9-13-14-12(15(9)2)8-16-6-10-4-3-5-11(10)7-16/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 220.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 163356129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).