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

C4H5N9O2 — CID 175107299

IUPACN-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESNc1n[nH]c(-c2n[nH]c(N[N+](=O)[O-])n2)n1
InChIInChI=1S/C4H5N9O2/c5-3-6-1(8-10-3)2-7-4(11-9-2)12-13(14)15/h(H3,5,6,8,10)(H2,7,9,11,12)
InChIKeySZLGZQNILYLBLR-UHFFFAOYSA-N
MW211.14 g/mol
LogP-1.22
Rot. Bonds3

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

N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 175107299) has the molecular formula C4H5N9O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID175107299
Molecular FormulaC4H5N9O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC NameN-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESNc1n[nH]c(-c2n[nH]c(N[N+](=O)[O-])n2)n1
InChIInChI=1S/C4H5N9O2/c5-3-6-1(8-10-3)2-7-4(11-9-2)12-13(14)15/h(H3,5,6,8,10)(H2,7,9,11,12)
InChIKeySZLGZQNILYLBLR-UHFFFAOYSA-N
XLogP-1.22
TPSA164.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide (CID 175107299) is N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide is Nc1n[nH]c(-c2n[nH]c(N[N+](=O)[O-])n2)n1.
What is the InChIKey of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is SZLGZQNILYLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N9O2/c5-3-6-1(8-10-3)2-7-4(11-9-2)12-13(14)15/h(H3,5,6,8,10)(H2,7,9,11,12).
What are the key properties of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 211.14 g/mol, XLogP of -1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 175107299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).