4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine

C12H22N4O — CID 66253525

IUPAC4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine
SMILESCCCNC1COCC1c1nc(C(C)C)n[nH]1
InChIInChI=1S/C12H22N4O/c1-4-5-13-10-7-17-6-9(10)12-14-11(8(2)3)15-16-12/h8-10,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyIYYQDCGJLCAFSP-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.41
Rot. Bonds5

About 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine

4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine (PubChem CID 66253525) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine.

Molecular Properties

Compound Name4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine
PubChem CID66253525
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine
SMILESCCCNC1COCC1c1nc(C(C)C)n[nH]1
InChIInChI=1S/C12H22N4O/c1-4-5-13-10-7-17-6-9(10)12-14-11(8(2)3)15-16-12/h8-10,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyIYYQDCGJLCAFSP-UHFFFAOYSA-N
XLogP1.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine?
The IUPAC name of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine (CID 66253525) is 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine.
What is the SMILES notation for 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine?
The canonical SMILES for 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine is CCCNC1COCC1c1nc(C(C)C)n[nH]1.
What is the InChIKey of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine?
The InChIKey is IYYQDCGJLCAFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-5-13-10-7-17-6-9(10)12-14-11(8(2)3)15-16-12/h8-10,13H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine?
4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine has a molecular weight of 238.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-N-propyloxolan-3-amine is sourced from PubChem (CID 66253525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).