5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C7H14N4O — CID 178109020

IUPAC5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(CN)nn(C)c1=O
InChIInChI=1S/C7H14N4O/c1-5(2)11-6(4-8)9-10(3)7(11)12/h5H,4,8H2,1-3H3
InChIKeyLQNIZXSMCWXKNA-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.38
Rot. Bonds2

About 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178109020) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178109020
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(CN)nn(C)c1=O
InChIInChI=1S/C7H14N4O/c1-5(2)11-6(4-8)9-10(3)7(11)12/h5H,4,8H2,1-3H3
InChIKeyLQNIZXSMCWXKNA-UHFFFAOYSA-N
XLogP-0.38
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553745
3-(aminomethyl)-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 167725897
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81488666
2,5-Dimethyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 59305277
3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59693672
5-(1-Aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 147065116
4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one
CID 164585124
1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide
CID 166768857
2,4-Dimethyl-5-[[methyl(propan-2-yl)amino]methyl]-1,2,4-triazol-3-one
CID 170127918
Ethane;2-methyl-5-(methylaminomethyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 178109460
2-Methyl-5-(methylaminomethyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 178109461
2-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 178812991

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178109020) is 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(CN)nn(C)c1=O.
What is the InChIKey of 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is LQNIZXSMCWXKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-5(2)11-6(4-8)9-10(3)7(11)12/h5H,4,8H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 170.22 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).