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

C10H21N5O — CID 137242260

IUPAC3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CN(C)C(C)C)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H21N5O/c1-7(2)15(4)6-8(3)11-5-9-12-10(16)14-13-9/h7-8,11H,5-6H2,1-4H3,(H2,12,13,14,16)
InChIKeyHGAKAUTXXMUBHA-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.08
Rot. Bonds6

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

3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137242260) has the molecular formula C10H21N5O and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137242260
Molecular FormulaC10H21N5O
Molecular Weight227.31 g/mol
Exact Mass227.17
IUPAC Name3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CN(C)C(C)C)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H21N5O/c1-7(2)15(4)6-8(3)11-5-9-12-10(16)14-13-9/h7-8,11H,5-6H2,1-4H3,(H2,12,13,14,16)
InChIKeyHGAKAUTXXMUBHA-UHFFFAOYSA-N
XLogP-0.08
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-(1-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553705
5-(1-aminoethyl)-2,3-dihydro-1H-1,2,4-triazol-3-one hydrochloride
CID 135980018
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135469014
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
3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137148250
3-[[[(2R)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137148251
3-(1-aminopropyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 102654945
3-[(Propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135843071
3-(Propylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135973756
3-[(Tert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136027289

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137242260) is 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(CN(C)C(C)C)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HGAKAUTXXMUBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5O/c1-7(2)15(4)6-8(3)11-5-9-12-10(16)14-13-9/h7-8,11H,5-6H2,1-4H3,(H2,12,13,14,16).
What are the key properties of 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 227.31 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[methyl(propan-2-yl)amino]propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137242260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).