N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide

C7H11N5O5 — CID 14051965

IUPACN-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCn1nc([N+](=O)[O-])nc1C(=O)NCC(O)CO
InChIInChI=1S/C7H11N5O5/c1-11-5(9-7(10-11)12(16)17)6(15)8-2-4(14)3-13/h4,13-14H,2-3H2,1H3,(H,8,15)
InChIKeyNHCJXIKOEAYCTB-UHFFFAOYSA-N
MW245.19 g/mol
LogP-2.19
Rot. Bonds5

About N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide

N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051965) has the molecular formula C7H11N5O5 and a molecular weight of 245.19 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051965
Molecular FormulaC7H11N5O5
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC NameN-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCn1nc([N+](=O)[O-])nc1C(=O)NCC(O)CO
InChIInChI=1S/C7H11N5O5/c1-11-5(9-7(10-11)12(16)17)6(15)8-2-4(14)3-13/h4,13-14H,2-3H2,1H3,(H,8,15)
InChIKeyNHCJXIKOEAYCTB-UHFFFAOYSA-N
XLogP-2.19
TPSA143.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051965) is N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide is Cn1nc([N+](=O)[O-])nc1C(=O)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is NHCJXIKOEAYCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O5/c1-11-5(9-7(10-11)12(16)17)6(15)8-2-4(14)3-13/h4,13-14H,2-3H2,1H3,(H,8,15).
What are the key properties of N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 245.19 g/mol, XLogP of -2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).