3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one

C9H12N4O — CID 106282928

IUPAC3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one
SMILESCC(NC1=CC(=O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H12N4O/c1-6(9-10-5-11-13-9)12-7-2-3-8(14)4-7/h4-6,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyOQBBCTPVVXRDFN-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.70
Rot. Bonds3

About 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one

3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one (PubChem CID 106282928) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one
PubChem CID106282928
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one
SMILESCC(NC1=CC(=O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H12N4O/c1-6(9-10-5-11-13-9)12-7-2-3-8(14)4-7/h4-6,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyOQBBCTPVVXRDFN-UHFFFAOYSA-N
XLogP0.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136817732
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 130162767
methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 106284038
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103773704
1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 106283288
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 114168065
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazin-2-one
CID 113356058
1-ethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazin-2-one
CID 103943105
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
CID 106283726
6-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106283004
3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
CID 103885469

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one?
The IUPAC name of 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one (CID 106282928) is 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one is CC(NC1=CC(=O)CC1)c1ncn[nH]1.
What is the InChIKey of 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one?
The InChIKey is OQBBCTPVVXRDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-6(9-10-5-11-13-9)12-7-2-3-8(14)4-7/h4-6,12H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one?
3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one has a molecular weight of 192.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 106282928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).