N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine

C12H22N4 — CID 115689877

IUPACN-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
SMILESCn1ncnc1CCNC1CCCCCC1
InChIInChI=1S/C12H22N4/c1-16-12(14-10-15-16)8-9-13-11-6-4-2-3-5-7-11/h10-11,13H,2-9H2,1H3
InChIKeyCLWPEVHWEIGZCJ-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.67
Rot. Bonds4

About N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine

N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine (PubChem CID 115689877) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
PubChem CID115689877
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
SMILESCn1ncnc1CCNC1CCCCCC1
InChIInChI=1S/C12H22N4/c1-16-12(14-10-15-16)8-9-13-11-6-4-2-3-5-7-11/h10-11,13H,2-9H2,1H3
InChIKeyCLWPEVHWEIGZCJ-UHFFFAOYSA-N
XLogP1.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]cyclooctanamine
CID 61214993
N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine
CID 81023570
(1S)-1-cyclohexyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81384071
5-(cyclopentyloxymethyl)-1-methyl-1,2,4-triazole
CID 155941749
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]cyclopentanamine
CID 115702967
N-[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-enyl]cyclopropanamine
CID 79597866
1-cyclooctyl-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80611657
N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-sulfonamide
CID 131890041
[2-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]methanamine
CID 81010248
N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclooctanamine
CID 80681774
2,2-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115689868

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine?
The IUPAC name of N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine (CID 115689877) is N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine?
The canonical SMILES for N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine is Cn1ncnc1CCNC1CCCCCC1.
What is the InChIKey of N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine?
The InChIKey is CLWPEVHWEIGZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-16-12(14-10-15-16)8-9-13-11-6-4-2-3-5-7-11/h10-11,13H,2-9H2,1H3.
What are the key properties of N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine?
N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine has a molecular weight of 222.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine is sourced from PubChem (CID 115689877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).