2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C16H25N5 — CID 107045599

IUPAC2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCCNC1CCCCc2cn(Cc3cn(C)nn3)cc21
InChIInChI=1S/C16H25N5/c1-3-8-17-16-7-5-4-6-13-9-21(12-15(13)16)11-14-10-20(2)19-18-14/h9-10,12,16-17H,3-8,11H2,1-2H3
InChIKeyOMLTWXYTSFOPSJ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.43
Rot. Bonds5

About 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 107045599) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID107045599
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCCNC1CCCCc2cn(Cc3cn(C)nn3)cc21
InChIInChI=1S/C16H25N5/c1-3-8-17-16-7-5-4-6-13-9-21(12-15(13)16)11-14-10-20(2)19-18-14/h9-10,12,16-17H,3-8,11H2,1-2H3
InChIKeyOMLTWXYTSFOPSJ-UHFFFAOYSA-N
XLogP2.43
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 107045599) is 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCCNC1CCCCc2cn(Cc3cn(C)nn3)cc21.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is OMLTWXYTSFOPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-3-8-17-16-7-5-4-6-13-9-21(12-15(13)16)11-14-10-20(2)19-18-14/h9-10,12,16-17H,3-8,11H2,1-2H3.
What are the key properties of 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 287.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 107045599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).