N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

C4H5IN4O2 — CID 142158032

IUPACN-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NI)[nH]c1=O
InChIInChI=1S/C4H5IN4O2/c1-9-4(11)6-2(8-9)3(10)7-5/h1H3,(H,7,10)(H,6,8,11)
InChIKeyAPSKFQWDNNQHOI-UHFFFAOYSA-N
MW268.01 g/mol
LogP-0.81
Rot. Bonds1

About N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (PubChem CID 142158032) has the molecular formula C4H5IN4O2 and a molecular weight of 268.01 g/mol. Its IUPAC name is N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
PubChem CID142158032
Molecular FormulaC4H5IN4O2
Molecular Weight268.01 g/mol
Exact Mass267.95
IUPAC NameN-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NI)[nH]c1=O
InChIInChI=1S/C4H5IN4O2/c1-9-4(11)6-2(8-9)3(10)7-5/h1H3,(H,7,10)(H,6,8,11)
InChIKeyAPSKFQWDNNQHOI-UHFFFAOYSA-N
XLogP-0.81
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (CID 142158032) is N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is Cn1nc(C(=O)NI)[nH]c1=O.
What is the InChIKey of N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is APSKFQWDNNQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN4O2/c1-9-4(11)6-2(8-9)3(10)7-5/h1H3,(H,7,10)(H,6,8,11).
What are the key properties of N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 268.01 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142158032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).