4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one

C7H14N4O — CID 164585124

IUPAC4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)NCc1n[nH]c(=O)n1C
InChIInChI=1S/C7H14N4O/c1-5(2)8-4-6-9-10-7(12)11(6)3/h5,8H,4H2,1-3H3,(H,10,12)
InChIKeyFWAQDGYIXJOHJS-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.39
Rot. Bonds3

About 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 164585124) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one
PubChem CID164585124
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)NCc1n[nH]c(=O)n1C
InChIInChI=1S/C7H14N4O/c1-5(2)8-4-6-9-10-7(12)11(6)3/h5,8H,4H2,1-3H3,(H,10,12)
InChIKeyFWAQDGYIXJOHJS-UHFFFAOYSA-N
XLogP-0.39
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553705
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553745
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 122156630
5-(1-aminoethyl)-2,3-dihydro-1H-1,2,4-triazol-3-one hydrochloride
CID 135980018
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81908907
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135469014
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81488666
3-(1-aminopropyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102654950
3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655033
3-(1-aminoethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013733
5-(1-Amino-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one
CID 135742573
5-{[(3,3,3-trifluoro-1-methylpropyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 137021886

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one (CID 164585124) is 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one is CC(C)NCc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FWAQDGYIXJOHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-5(2)8-4-6-9-10-7(12)11(6)3/h5,8H,4H2,1-3H3,(H,10,12).
What are the key properties of 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 170.22 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 164585124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).