3-heptyl-1,4-dihydro-1,2,4-triazol-5-one

C9H17N3O — CID 137199810

IUPAC3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N3O/c1-2-3-4-5-6-7-8-10-9(13)12-11-8/h2-7H2,1H3,(H2,10,11,12,13)
InChIKeyRLJGUXRLHYCKHH-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.61
Rot. Bonds6

About 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one

3-heptyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137199810) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137199810
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N3O/c1-2-3-4-5-6-7-8-10-9(13)12-11-8/h2-7H2,1H3,(H2,10,11,12,13)
InChIKeyRLJGUXRLHYCKHH-UHFFFAOYSA-N
XLogP1.61
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-pentyl-2H-1,2,4-triazine-3,5-dione
CID 45071934
3-(2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136968138
5-pentadecyl-1H-1,2,4-triazol-3-amine
CID 6421777
5-hexadecyl-1H-1,2,4-triazol-3-amine
CID 70261193
4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
CID 101266233
5-hexyl-1H-1,2,4-triazole-3-sulfonyl chloride
CID 114754388
5-heptadecyl-1H-1,2,4-triazole
CID 558137
4-hydroxy-5-undecyl-1,3-dihydroimidazol-2-one
CID 54149435
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136951222
2-undecyl-1H-thieno[3,4-d]imidazole
CID 21199937
2-heptadecyl-1H-thieno[3,4-d]imidazole
CID 21200021

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137199810) is 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one is CCCCCCCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RLJGUXRLHYCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-3-4-5-6-7-8-10-9(13)12-11-8/h2-7H2,1H3,(H2,10,11,12,13).
What are the key properties of 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one?
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137199810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).