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

C4H3N10O4- — CID 135496675

IUPACN-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nnc(-c2n[nH]c(N[N+](=O)[O-])n2)[n-]1
InChIInChI=1S/C4H3N10O4/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18/h(H3-,5,6,7,8,9,10,11,12)/q-1
InChIKeyDYRIRSISWRLZMZ-UHFFFAOYSA-N
MW255.13 g/mol
LogP-1.57
Rot. Bonds5

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

N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 135496675) has the molecular formula C4H3N10O4- and a molecular weight of 255.13 g/mol. Its IUPAC name is N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID135496675
Molecular FormulaC4H3N10O4-
Molecular Weight255.13 g/mol
Exact Mass255.03
IUPAC NameN-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nnc(-c2n[nH]c(N[N+](=O)[O-])n2)[n-]1
InChIInChI=1S/C4H3N10O4/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18/h(H3-,5,6,7,8,9,10,11,12)/q-1
InChIKeyDYRIRSISWRLZMZ-UHFFFAOYSA-N
XLogP-1.57
TPSA191.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
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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Related Compounds

5,5'-Diamino-3,3'-bis-1,2,4-triazole
CID 573397
5,5'-dinitro-2H,2'H-3,3'-bi-1,2,4-triazole
CID 135399032
5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole
CID 132600863
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
3-Nitro-5-(5-Nitrimino-1,2,4-triazol-3-yl)-1,2,4-1H-triazole
CID 139159659
5-Trinitromethyl-3-nitraminotriazole
CID 139177769
5-(2H-tetrazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 102443089
Bis(3-nitroamino-1,2,4-triazol-5-yl)methane
CID 135463996
5-(5-azido-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726291
5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726292
(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 137316236
nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
CID 139114666

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide (CID 135496675) is N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide is O=[N+]([O-])Nc1nnc(-c2n[nH]c(N[N+](=O)[O-])n2)[n-]1.
What is the InChIKey of N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is DYRIRSISWRLZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N10O4/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18/h(H3-,5,6,7,8,9,10,11,12)/q-1.
What are the key properties of N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 255.13 g/mol, XLogP of -1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 135496675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).