3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one

C9H17N3O — CID 143451072

IUPAC3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCC(C)(CC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N3O/c1-4-6-9(3,5-2)7-10-8(13)12-11-7/h4-6H2,1-3H3,(H2,10,11,12,13)
InChIKeyLHIFUZKNYOWZRL-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.57
Rot. Bonds4

About 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 143451072) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID143451072
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCC(C)(CC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N3O/c1-4-6-9(3,5-2)7-10-8(13)12-11-7/h4-6H2,1-3H3,(H2,10,11,12,13)
InChIKeyLHIFUZKNYOWZRL-UHFFFAOYSA-N
XLogP1.57
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(tert-pentyl)-1H-1,2,4-triazol-5(4H)-one
CID 136088128
3-(5-Methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137185965
3-Tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 146209514
3-[3-(2-Aminoethyl)-4,4-dimethylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136011122
3-(5-Amino-3-methylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136011127
3-(5-Amino-3-ethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136093758
3-[2-(Aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136226956
3-(4,4-Dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136237686
3-(5-Amino-3,3-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136254346
3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854710
3-[3-(Aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137012524
3-[1-(Aminomethyl)cyclopentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137012538

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 143451072) is 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is CCCC(C)(CC)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LHIFUZKNYOWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-6-9(3,5-2)7-10-8(13)12-11-7/h4-6H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 143451072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).