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

C8H15N5O — CID 135769981

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1CCN(Cc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C8H15N5O/c1-12-2-4-13(5-3-12)6-7-9-8(14)11-10-7/h2-6H2,1H3,(H2,9,10,11,14)
InChIKeyNMQDUXKOVILIDN-UHFFFAOYSA-N
MW197.24 g/mol
LogP-1.15
Rot. Bonds2

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

3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135769981) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135769981
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1CCN(Cc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C8H15N5O/c1-12-2-4-13(5-3-12)6-7-9-8(14)11-10-7/h2-6H2,1H3,(H2,9,10,11,14)
InChIKeyNMQDUXKOVILIDN-UHFFFAOYSA-N
XLogP-1.15
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H,3H,5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)piperazin-3-one
CID 55300589
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135469014
7-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ol
CID 89936292
7-Ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ol
CID 130613912
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one hydrochloride
CID 135905243
3-(Propylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135973756
5-ethyl-2-piperazin-1-yl-4H-1,2,4-triazol-3-one
CID 136488466
3-(Piperidin-1-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137265712
ethane;5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 143847965
3-[(Ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 146586301
3-[(Ethylamino)methyl]-4-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one
CID 164656960
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-ol hydrochloride
CID 133057590

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135769981) is 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CN1CCN(Cc2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NMQDUXKOVILIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-12-2-4-13(5-3-12)6-7-9-8(14)11-10-7/h2-6H2,1H3,(H2,9,10,11,14).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 197.24 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135769981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).