[4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone

C18H17ClN6O2 — CID 112957825

IUPAC[4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2nncc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C18H17ClN6O2/c19-13-4-1-2-5-14(13)21-16-12-20-23-18(22-16)25-9-7-24(8-10-25)17(26)15-6-3-11-27-15/h1-6,11-12H,7-10H2,(H,21,22,23)
InChIKeyGDBWVPAYYYBFMA-UHFFFAOYSA-N
MW384.83 g/mol
LogP2.82
Rot. Bonds4

About [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 112957825) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID112957825
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name[4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2nncc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C18H17ClN6O2/c19-13-4-1-2-5-14(13)21-16-12-20-23-18(22-16)25-9-7-24(8-10-25)17(26)15-6-3-11-27-15/h1-6,11-12H,7-10H2,(H,21,22,23)
InChIKeyGDBWVPAYYYBFMA-UHFFFAOYSA-N
XLogP2.82
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(4-fluoroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112957824
3-[[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112957846
furan-2-yl-[4-[5-(3-methylbutylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]methanone
CID 112957796
1-[4-[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947154
[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923817
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
[5-(2-chloroanilino)pyrazin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109286673
1-[4-[5-(2-methoxyanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947103
3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
CID 112961449
furan-2-yl-[4-[2-methyl-6-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112875479
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 86778300
[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47137505

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 112957825) is [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2nncc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is GDBWVPAYYYBFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c19-13-4-1-2-5-14(13)21-16-12-20-23-18(22-16)25-9-7-24(8-10-25)17(26)15-6-3-11-27-15/h1-6,11-12H,7-10H2,(H,21,22,23).
What are the key properties of [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 384.83 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-chloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 112957825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).