N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide

C14H16N5O3+ — CID 135462687

IUPACN-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NC[NH+](Cc2ccco2)CN1c1ccccc1
InChIInChI=1S/C14H15N5O3/c20-19(21)16-14-15-10-17(9-13-7-4-8-22-13)11-18(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)/p+1
InChIKeyJRGUGVYZTLUTQU-UHFFFAOYSA-O
MW302.31 g/mol
LogP0.24
Rot. Bonds4

About N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide

N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide (PubChem CID 135462687) has the molecular formula C14H16N5O3+ and a molecular weight of 302.31 g/mol. Its IUPAC name is N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
PubChem CID135462687
Molecular FormulaC14H16N5O3+
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC NameN-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NC[NH+](Cc2ccco2)CN1c1ccccc1
InChIInChI=1S/C14H15N5O3/c20-19(21)16-14-15-10-17(9-13-7-4-8-22-13)11-18(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)/p+1
InChIKeyJRGUGVYZTLUTQU-UHFFFAOYSA-O
XLogP0.24
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
CID 5098403
5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
CID 6936951
N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide
CID 2285790
(NZ)-N-(1-methyl-5-phenyl-1,3,5-triazinan-2-ylidene)nitramide
CID 135727121
5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
CID 754478
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
2-(2-nitropropyl)furan
CID 14929135
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
1-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 4741925
4-(furan-2-ylmethyl)-1-phenylpiperidin-4-ol
CID 106820831
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404

Frequently Asked Questions

What is the IUPAC name of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
The IUPAC name of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide (CID 135462687) is N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide.
What is the SMILES notation for N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
The canonical SMILES for N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide is O=[N+]([O-])N=C1NC[NH+](Cc2ccco2)CN1c1ccccc1.
What is the InChIKey of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
The InChIKey is JRGUGVYZTLUTQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N5O3/c20-19(21)16-14-15-10-17(9-13-7-4-8-22-13)11-18(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)/p+1.
What are the key properties of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide has a molecular weight of 302.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide is sourced from PubChem (CID 135462687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).