2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine

C11H20N4O — CID 86801674

IUPAC2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine
SMILESCc1nc(NCC2(C)CCOCC2)n(C)n1
InChIInChI=1S/C11H20N4O/c1-9-13-10(15(3)14-9)12-8-11(2)4-6-16-7-5-11/h4-8H2,1-3H3,(H,12,13,14)
InChIKeyJTQPGNJOYSHAHZ-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.35
Rot. Bonds3

About 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine

2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine (PubChem CID 86801674) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine
PubChem CID86801674
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine
SMILESCc1nc(NCC2(C)CCOCC2)n(C)n1
InChIInChI=1S/C11H20N4O/c1-9-13-10(15(3)14-9)12-8-11(2)4-6-16-7-5-11/h4-8H2,1-3H3,(H,12,13,14)
InChIKeyJTQPGNJOYSHAHZ-UHFFFAOYSA-N
XLogP1.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine (CID 86801674) is 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine is Cc1nc(NCC2(C)CCOCC2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is JTQPGNJOYSHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-9-13-10(15(3)14-9)12-8-11(2)4-6-16-7-5-11/h4-8H2,1-3H3,(H,12,13,14).
What are the key properties of 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine?
2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 224.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 86801674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).