1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine

C4H8N10O4 — CID 137225780

IUPAC1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])NNCc1n[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C4H8N10O4/c5-3(11-13(15)16)9-6-1-2-7-4(10-8-2)12-14(17)18/h6H,1H2,(H3,5,9,11)(H2,7,8,10,12)
InChIKeyKPUBCEPYZGXGAK-UHFFFAOYSA-N
MW260.17 g/mol
LogP-2.49
Rot. Bonds6

About 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine

1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine (PubChem CID 137225780) has the molecular formula C4H8N10O4 and a molecular weight of 260.17 g/mol. Its IUPAC name is 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine
PubChem CID137225780
Molecular FormulaC4H8N10O4
Molecular Weight260.17 g/mol
Exact Mass260.07
IUPAC Name1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])NNCc1n[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C4H8N10O4/c5-3(11-13(15)16)9-6-1-2-7-4(10-8-2)12-14(17)18/h6H,1H2,(H3,5,9,11)(H2,7,8,10,12)
InChIKeyKPUBCEPYZGXGAK-UHFFFAOYSA-N
XLogP-2.49
TPSA202.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine
CID 139262767
2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
CID 155227498
N-[[(E)-N'-nitrocarbamimidoyl]amino]formamide
CID 135534645
N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide
CID 165369518
N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide
CID 177412641
2-nitro-1-(pyridin-3-ylmethyl)guanidine
CID 173335472
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
1-butyl-2-nitroguanidine
CID 135996675
1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine
CID 173438937
1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine
CID 135900700
1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine
CID 135468902
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine?
The IUPAC name of 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine (CID 137225780) is 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine?
The canonical SMILES for 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine is NC(=N[N+](=O)[O-])NNCc1n[nH]c(N[N+](=O)[O-])n1.
What is the InChIKey of 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine?
The InChIKey is KPUBCEPYZGXGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N10O4/c5-3(11-13(15)16)9-6-1-2-7-4(10-8-2)12-14(17)18/h6H,1H2,(H3,5,9,11)(H2,7,8,10,12).
What are the key properties of 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine?
1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine has a molecular weight of 260.17 g/mol, XLogP of -2.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine is sourced from PubChem (CID 137225780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).