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

C11H20N4O — CID 65079206

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine
SMILESCn1cnnc1CCNC1CCCOCC1
InChIInChI=1S/C11H20N4O/c1-15-9-13-14-11(15)4-6-12-10-3-2-7-16-8-5-10/h9-10,12H,2-8H2,1H3
InChIKeyFLSBAKFQISVAQE-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.52
Rot. Bonds4

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

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine (PubChem CID 65079206) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine
PubChem CID65079206
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine
SMILESCn1cnnc1CCNC1CCCOCC1
InChIInChI=1S/C11H20N4O/c1-15-9-13-14-11(15)4-6-12-10-3-2-7-16-8-5-10/h9-10,12H,2-8H2,1H3
InChIKeyFLSBAKFQISVAQE-UHFFFAOYSA-N
XLogP0.52
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine (CID 65079206) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine is Cn1cnnc1CCNC1CCCOCC1.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine?
The InChIKey is FLSBAKFQISVAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-15-9-13-14-11(15)4-6-12-10-3-2-7-16-8-5-10/h9-10,12H,2-8H2,1H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine has a molecular weight of 224.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxepan-4-amine is sourced from PubChem (CID 65079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).