1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one

C10H18N4O2 — CID 116599756

IUPAC1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one
SMILESCOCCC(C)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H18N4O2/c1-8(3-4-16-2)10(15)7-14-6-9(5-11)12-13-14/h6,8H,3-5,7,11H2,1-2H3
InChIKeyQGTZJNDZXOUSHJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.02
Rot. Bonds7

About 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one

1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one (PubChem CID 116599756) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one
PubChem CID116599756
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one
SMILESCOCCC(C)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H18N4O2/c1-8(3-4-16-2)10(15)7-14-6-9(5-11)12-13-14/h6,8H,3-5,7,11H2,1-2H3
InChIKeyQGTZJNDZXOUSHJ-UHFFFAOYSA-N
XLogP-0.02
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-butan-2-yl-N-(2-methoxyethyl)acetamide
CID 115459690
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 115458410
2-[4-(aminomethyl)triazol-1-yl]-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 106188363
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)acetamide
CID 115459440
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
2-[4-(aminomethyl)triazol-1-yl]-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]ethanone
CID 114670644
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one (CID 116599756) is 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one is COCCC(C)C(=O)Cn1cc(CN)nn1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one?
The InChIKey is QGTZJNDZXOUSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-8(3-4-16-2)10(15)7-14-6-9(5-11)12-13-14/h6,8H,3-5,7,11H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one?
1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one has a molecular weight of 226.28 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 116599756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).