N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine

C13H24N4O — CID 114125403

IUPACN-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1ncnc1CNCC1(C)CCOCC1
InChIInChI=1S/C13H24N4O/c1-11(2)17-12(15-10-16-17)8-14-9-13(3)4-6-18-7-5-13/h10-11,14H,4-9H2,1-3H3
InChIKeyDQEWJWYOMPOQOZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.77
Rot. Bonds5

About N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine

N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine (PubChem CID 114125403) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
PubChem CID114125403
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1ncnc1CNCC1(C)CCOCC1
InChIInChI=1S/C13H24N4O/c1-11(2)17-12(15-10-16-17)8-14-9-13(3)4-6-18-7-5-13/h10-11,14H,4-9H2,1-3H3
InChIKeyDQEWJWYOMPOQOZ-UHFFFAOYSA-N
XLogP1.77
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine (CID 114125403) is N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine is CC(C)n1ncnc1CNCC1(C)CCOCC1.
What is the InChIKey of N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is DQEWJWYOMPOQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-11(2)17-12(15-10-16-17)8-14-9-13(3)4-6-18-7-5-13/h10-11,14H,4-9H2,1-3H3.
What are the key properties of N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 252.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyloxan-4-yl)methyl]-1-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 114125403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).