4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine

C9H16N4O — CID 130698407

IUPAC4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine
SMILESCC1(C)COCC1NCc1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-9(2)5-14-4-7(9)10-3-8-11-6-12-13-8/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyDYRFOMRJTIRZDW-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.32
Rot. Bonds3

About 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine

4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine (PubChem CID 130698407) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine
PubChem CID130698407
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine
SMILESCC1(C)COCC1NCc1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-9(2)5-14-4-7(9)10-3-8-11-6-12-13-8/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyDYRFOMRJTIRZDW-UHFFFAOYSA-N
XLogP0.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine?
The IUPAC name of 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine (CID 130698407) is 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine is CC1(C)COCC1NCc1ncn[nH]1.
What is the InChIKey of 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine?
The InChIKey is DYRFOMRJTIRZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-9(2)5-14-4-7(9)10-3-8-11-6-12-13-8/h6-7,10H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine?
4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine has a molecular weight of 196.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine is sourced from PubChem (CID 130698407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).