N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C12H22N4O — CID 65360410

IUPACN-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1ncn[nH]1
InChIInChI=1S/C12H22N4O/c1-2-5-13-11(12-14-9-15-16-12)8-10-3-6-17-7-4-10/h9-11,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyCQAGZRRHOHNDEP-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.66
Rot. Bonds6

About N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 65360410) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID65360410
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1ncn[nH]1
InChIInChI=1S/C12H22N4O/c1-2-5-13-11(12-14-9-15-16-12)8-10-3-6-17-7-4-10/h9-11,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyCQAGZRRHOHNDEP-UHFFFAOYSA-N
XLogP1.66
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 65360410) is N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CCCNC(CC1CCOCC1)c1ncn[nH]1.
What is the InChIKey of N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is CQAGZRRHOHNDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-5-13-11(12-14-9-15-16-12)8-10-3-6-17-7-4-10/h9-11,13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 238.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65360410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).