carbonic acid;4-(4-nitrophenyl)-2H-triazole

C9H8N4O5 — CID 175214454

IUPACcarbonic acid;4-(4-nitrophenyl)-2H-triazole
SMILESO=C(O)O.O=[N+]([O-])c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H6N4O2.CH2O3/c13-12(14)7-3-1-6(2-4-7)8-5-9-11-10-8;2-1(3)4/h1-5H,(H,9,10,11);(H2,2,3,4)
InChIKeyXBSUNMBKCPRJMY-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.60
Rot. Bonds2

About carbonic acid;4-(4-nitrophenyl)-2H-triazole

carbonic acid;4-(4-nitrophenyl)-2H-triazole (PubChem CID 175214454) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is carbonic acid;4-(4-nitrophenyl)-2H-triazole.

Molecular Properties

Compound Namecarbonic acid;4-(4-nitrophenyl)-2H-triazole
PubChem CID175214454
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Namecarbonic acid;4-(4-nitrophenyl)-2H-triazole
SMILESO=C(O)O.O=[N+]([O-])c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H6N4O2.CH2O3/c13-12(14)7-3-1-6(2-4-7)8-5-9-11-10-8;2-1(3)4/h1-5H,(H,9,10,11);(H2,2,3,4)
InChIKeyXBSUNMBKCPRJMY-UHFFFAOYSA-N
XLogP1.60
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 carbonic acid;4-(4-nitrophenyl)-2H-triazole?
The IUPAC name of carbonic acid;4-(4-nitrophenyl)-2H-triazole (CID 175214454) is carbonic acid;4-(4-nitrophenyl)-2H-triazole.
What is the SMILES notation for carbonic acid;4-(4-nitrophenyl)-2H-triazole?
The canonical SMILES for carbonic acid;4-(4-nitrophenyl)-2H-triazole is O=C(O)O.O=[N+]([O-])c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of carbonic acid;4-(4-nitrophenyl)-2H-triazole?
The InChIKey is XBSUNMBKCPRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2.CH2O3/c13-12(14)7-3-1-6(2-4-7)8-5-9-11-10-8;2-1(3)4/h1-5H,(H,9,10,11);(H2,2,3,4).
What are the key properties of carbonic acid;4-(4-nitrophenyl)-2H-triazole?
carbonic acid;4-(4-nitrophenyl)-2H-triazole has a molecular weight of 252.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;4-(4-nitrophenyl)-2H-triazole is sourced from PubChem (CID 175214454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).