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

C14H11ClN4O2 — CID 135582129

IUPAC3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccccc2Cl)nnc1Cc1ccco1
InChIInChI=1S/C14H11ClN4O2/c15-10-5-1-2-6-11(10)16-14-17-13(20)12(18-19-14)8-9-4-3-7-21-9/h1-7H,8H2,(H2,16,17,19,20)
InChIKeyBHPYIIGFZAFGFC-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.75
Rot. Bonds4

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

3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 135582129) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID135582129
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccccc2Cl)nnc1Cc1ccco1
InChIInChI=1S/C14H11ClN4O2/c15-10-5-1-2-6-11(10)16-14-17-13(20)12(18-19-14)8-9-4-3-7-21-9/h1-7H,8H2,(H2,16,17,19,20)
InChIKeyBHPYIIGFZAFGFC-UHFFFAOYSA-N
XLogP2.75
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethylanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135721958
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135681439
3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778903
3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265
6-(furan-2-ylmethyl)-3-(propylamino)-4H-1,2,4-triazin-5-one
CID 136779754
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136683781
6-(furan-2-ylmethyl)-3-methyl-4H-1,2,4-triazin-5-one
CID 165345963
3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780331
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780407

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 135582129) is 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccccc2Cl)nnc1Cc1ccco1.
What is the InChIKey of 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is BHPYIIGFZAFGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c15-10-5-1-2-6-11(10)16-14-17-13(20)12(18-19-14)8-9-4-3-7-21-9/h1-7H,8H2,(H2,16,17,19,20).
What are the key properties of 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 302.72 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135582129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).