ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

C9H18N4O — CID 142818980

IUPACethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC.CN1CCCC1c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H12N4O.C2H6/c1-11-4-2-3-5(11)6-8-7(12)10-9-6;1-2/h5H,2-4H2,1H3,(H2,8,9,10,12);1-2H3
InChIKeyODTCYQSPONGIAQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.89
Rot. Bonds1

About ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 142818980) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID142818980
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Nameethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC.CN1CCCC1c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H12N4O.C2H6/c1-11-4-2-3-5(11)6-8-7(12)10-9-6;1-2/h5H,2-4H2,1H3,(H2,8,9,10,12);1-2H3
InChIKeyODTCYQSPONGIAQ-UHFFFAOYSA-N
XLogP0.89
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 164632179
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
3-pyrrolidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013736
3-[[2-(Trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136554617
4-ethyl-5-(1-pyrrolidin-1-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50982700
3-(1-Tert-butylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136007959
3-(Pyrrolidin-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 136020780
3-[1-(2-Methylpropanoyl)pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 172548546
4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480092
4-propyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480281
4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480282
4-cyclopropyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480646

Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 142818980) is ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is CC.CN1CCCC1c1n[nH]c(=O)[nH]1.
What is the InChIKey of ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ODTCYQSPONGIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O.C2H6/c1-11-4-2-3-5(11)6-8-7(12)10-9-6;1-2/h5H,2-4H2,1H3,(H2,8,9,10,12);1-2H3.
What are the key properties of ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 142818980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).