3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one

C7H13N5O — CID 136836496

IUPAC3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1CN(c2n[nH]c(=O)[nH]2)CCN1
InChIInChI=1S/C7H13N5O/c1-5-4-12(3-2-8-5)6-9-7(13)11-10-6/h5,8H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyWFSSVMNNRFKQQQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP-1.10
Rot. Bonds1

About 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136836496) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136836496
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1CN(c2n[nH]c(=O)[nH]2)CCN1
InChIInChI=1S/C7H13N5O/c1-5-4-12(3-2-8-5)6-9-7(13)11-10-6/h5,8H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyWFSSVMNNRFKQQQ-UHFFFAOYSA-N
XLogP-1.10
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-ol dihydrochloride
CID 136573907
5-(piperazin-1-yl)-4H-1,2,4-triazol-3-ol dihydrochloride
CID 167725938
3-(4-Aminopiperidin-1-yl)-1H-1,2,4-triazol-5-ol
CID 136573908
3-(piperazin-1-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136758221
3-[2-Aminoethyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one
CID 137003792
3-[Methyl-[2-(methylamino)ethyl]amino]-1,4-dihydro-1,2,4-triazol-5-one
CID 137003793
3-(Propan-2-ylamino)-1,4-dihydro-1,2,4-triazol-5-one
CID 138498850
5-(3-aminopiperidin-1-yl)-4H-1,2,4-triazol-3-ol
CID 136758285
3-(3,5-Dimethylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136836448
3-[(3r)-3-Methylpiperazin-1-yl]-1h-1,2,4-triazol-5-ol
CID 136836463
3-[(3S)-3-methylpiperazin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136836480
3-(3-Amino-2-methylpiperidin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136836512

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136836496) is 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one is CC1CN(c2n[nH]c(=O)[nH]2)CCN1.
What is the InChIKey of 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WFSSVMNNRFKQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-5-4-12(3-2-8-5)6-9-7(13)11-10-6/h5,8H,2-4H2,1H3,(H2,9,10,11,13).
What are the key properties of 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 183.21 g/mol, XLogP of -1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperazin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136836496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).