3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one

C16H22N4O2 — CID 136683781

IUPAC3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NC2CCCCCCC2)nnc1Cc1ccco1
InChIInChI=1S/C16H22N4O2/c21-15-14(11-13-9-6-10-22-13)19-20-16(18-15)17-12-7-4-2-1-3-5-8-12/h6,9-10,12H,1-5,7-8,11H2,(H2,17,18,20,21)
InChIKeySXQJHXREVOMLLM-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.87
Rot. Bonds4

About 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136683781) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136683781
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NC2CCCCCCC2)nnc1Cc1ccco1
InChIInChI=1S/C16H22N4O2/c21-15-14(11-13-9-6-10-22-13)19-20-16(18-15)17-12-7-4-2-1-3-5-8-12/h6,9-10,12H,1-5,7-8,11H2,(H2,17,18,20,21)
InChIKeySXQJHXREVOMLLM-UHFFFAOYSA-N
XLogP2.87
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(furan-2-ylmethyl)-3-(propylamino)-4H-1,2,4-triazin-5-one
CID 136779754
6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135681439
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135582129
3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778903
6-(furan-2-ylmethyl)-3-methyl-4H-1,2,4-triazin-5-one
CID 165345963
3-(2-ethylanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135721958
3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780331
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780407
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
CID 136779463
1-N,3-N-dicyclohexyl-4-(furan-2-ylmethyl)-6-methylbenzene-1,3-diamine
CID 141237451

Frequently Asked Questions

What is the IUPAC name of 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136683781) is 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(NC2CCCCCCC2)nnc1Cc1ccco1.
What is the InChIKey of 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is SXQJHXREVOMLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-15-14(11-13-9-6-10-22-13)19-20-16(18-15)17-12-7-4-2-1-3-5-8-12/h6,9-10,12H,1-5,7-8,11H2,(H2,17,18,20,21).
What are the key properties of 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 302.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136683781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).