ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine

C9H20N4O — CID 156868360

IUPACethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESCC.NCC1(Cn2cncn2)COC1.[H][H]
InChIInChI=1S/C7H12N4O.C2H6.H2/c8-1-7(3-12-4-7)2-11-6-9-5-10-11;1-2;/h5-6H,1-4,8H2;1-2H3;1H
InChIKeyHITWEOLDYPUSOF-UHFFFAOYSA-N
MW200.29 g/mol
LogP0.53
Rot. Bonds3

About ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine

ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (PubChem CID 156868360) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.

Molecular Properties

Compound Nameethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
PubChem CID156868360
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC Nameethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESCC.NCC1(Cn2cncn2)COC1.[H][H]
InChIInChI=1S/C7H12N4O.C2H6.H2/c8-1-7(3-12-4-7)2-11-6-9-5-10-11;1-2;/h5-6H,1-4,8H2;1-2H3;1H
InChIKeyHITWEOLDYPUSOF-UHFFFAOYSA-N
XLogP0.53
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The IUPAC name of ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (CID 156868360) is ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.
What is the SMILES notation for ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The canonical SMILES for ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is CC.NCC1(Cn2cncn2)COC1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The InChIKey is HITWEOLDYPUSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O.C2H6.H2/c8-1-7(3-12-4-7)2-11-6-9-5-10-11;1-2;/h5-6H,1-4,8H2;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine has a molecular weight of 200.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is sourced from PubChem (CID 156868360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).