[1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine

C12H22N4O — CID 107040813

IUPAC[1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine
SMILESCn1cc(COC2(CN)CCCCCC2)nn1
InChIInChI=1S/C12H22N4O/c1-16-8-11(14-15-16)9-17-12(10-13)6-4-2-3-5-7-12/h8H,2-7,9-10,13H2,1H3
InChIKeyQMCRWQQKFCCPMG-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.38
Rot. Bonds4

About [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine

[1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine (PubChem CID 107040813) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine.

Molecular Properties

Compound Name[1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine
PubChem CID107040813
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name[1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine
SMILESCn1cc(COC2(CN)CCCCCC2)nn1
InChIInChI=1S/C12H22N4O/c1-16-8-11(14-15-16)9-17-12(10-13)6-4-2-3-5-7-12/h8H,2-7,9-10,13H2,1H3
InChIKeyQMCRWQQKFCCPMG-UHFFFAOYSA-N
XLogP1.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine?
The IUPAC name of [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine (CID 107040813) is [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine.
What is the SMILES notation for [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine?
The canonical SMILES for [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine is Cn1cc(COC2(CN)CCCCCC2)nn1.
What is the InChIKey of [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine?
The InChIKey is QMCRWQQKFCCPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-16-8-11(14-15-16)9-17-12(10-13)6-4-2-3-5-7-12/h8H,2-7,9-10,13H2,1H3.
What are the key properties of [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine?
[1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine has a molecular weight of 238.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methyltriazol-4-yl)methoxy]cycloheptyl]methanamine is sourced from PubChem (CID 107040813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).