N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide

C5H6N10O4 — CID 135463996

IUPACN-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nc(Cc2n[nH]c(N[N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C5H6N10O4/c16-14(17)12-4-6-2(8-10-4)1-3-7-5(11-9-3)13-15(18)19/h1H2,(H2,6,8,10,12)(H2,7,9,11,13)
InChIKeyDWQAWRKXYQMGEA-UHFFFAOYSA-N
MW270.17 g/mol
LogP-1.28
Rot. Bonds6

About N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide

N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 135463996) has the molecular formula C5H6N10O4 and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID135463996
Molecular FormulaC5H6N10O4
Molecular Weight270.17 g/mol
Exact Mass270.06
IUPAC NameN-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nc(Cc2n[nH]c(N[N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C5H6N10O4/c16-14(17)12-4-6-2(8-10-4)1-3-7-5(11-9-3)13-15(18)19/h1H2,(H2,6,8,10,12)(H2,7,9,11,13)
InChIKeyDWQAWRKXYQMGEA-UHFFFAOYSA-N
XLogP-1.28
TPSA193.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide (CID 135463996) is N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide is O=[N+]([O-])Nc1nc(Cc2n[nH]c(N[N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is DWQAWRKXYQMGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N10O4/c16-14(17)12-4-6-2(8-10-4)1-3-7-5(11-9-3)13-15(18)19/h1H2,(H2,6,8,10,12)(H2,7,9,11,13).
What are the key properties of N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 270.17 g/mol, XLogP of -1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-nitramido-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 135463996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).