[2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C10H19ClN4O — CID 172809299

IUPAC[2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCC1(Cn2ncnc2CN)CCOCC1.Cl
InChIInChI=1S/C10H18N4O.ClH/c1-10(2-4-15-5-3-10)7-14-9(6-11)12-8-13-14;/h8H,2-7,11H2,1H3;1H
InChIKeyRYEKQYZMOWNXNW-UHFFFAOYSA-N
MW246.74 g/mol
LogP0.98
Rot. Bonds3

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

[2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 172809299) has the molecular formula C10H19ClN4O and a molecular weight of 246.74 g/mol. Its IUPAC name is [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID172809299
Molecular FormulaC10H19ClN4O
Molecular Weight246.74 g/mol
Exact Mass246.12
IUPAC Name[2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCC1(Cn2ncnc2CN)CCOCC1.Cl
InChIInChI=1S/C10H18N4O.ClH/c1-10(2-4-15-5-3-10)7-14-9(6-11)12-8-13-14;/h8H,2-7,11H2,1H3;1H
InChIKeyRYEKQYZMOWNXNW-UHFFFAOYSA-N
XLogP0.98
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 172809299) is [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is CC1(Cn2ncnc2CN)CCOCC1.Cl.
What is the InChIKey of [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is RYEKQYZMOWNXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O.ClH/c1-10(2-4-15-5-3-10)7-14-9(6-11)12-8-13-14;/h8H,2-7,11H2,1H3;1H.
What are the key properties of [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 246.74 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 172809299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).