3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one

C5H9N3O — CID 135708778

IUPAC3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3O/c1-3(2)4-6-5(9)8-7-4/h3H,1-2H3,(H2,6,7,8,9)
InChIKeyFXRNGWMBBYYQKS-UHFFFAOYSA-N
MW127.15 g/mol
LogP0.22
Rot. Bonds1

About 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one

3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135708778) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135708778
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3O/c1-3(2)4-6-5(9)8-7-4/h3H,1-2H3,(H2,6,7,8,9)
InChIKeyFXRNGWMBBYYQKS-UHFFFAOYSA-N
XLogP0.22
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one
CID 10866435
3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-Isobutyl-1,2-dihydro-[1,2,4]triazol-3-one
CID 135449536
4-amino-3-ethyl-1H-1,2,4-triazol-5-one
CID 384491
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
3-(tert-butyl)-1H-1,2,4-triazol-5(4H)-one
CID 135736966
4-(methylamino)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 14801429
4-amino-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 15010383
4-methyl-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 129980770
3-(3-Methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135772730
3-Butyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136038666
3-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 136057924

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one (CID 135708778) is 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one is CC(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FXRNGWMBBYYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-3(2)4-6-5(9)8-7-4/h3H,1-2H3,(H2,6,7,8,9).
What are the key properties of 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 127.15 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135708778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).