N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide

C5H7IN4O — CID 122536268

IUPACN-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide
SMILESO=C(I)NCCn1cncn1
InChIInChI=1S/C5H7IN4O/c6-5(11)8-1-2-10-4-7-3-9-10/h3-4H,1-2H2,(H,8,11)
InChIKeyZUGKVSGPWYPDNI-UHFFFAOYSA-N
MW266.04 g/mol
LogP0.42
Rot. Bonds3

About N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide

N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide (PubChem CID 122536268) has the molecular formula C5H7IN4O and a molecular weight of 266.04 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide
PubChem CID122536268
Molecular FormulaC5H7IN4O
Molecular Weight266.04 g/mol
Exact Mass265.97
IUPAC NameN-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide
SMILESO=C(I)NCCn1cncn1
InChIInChI=1S/C5H7IN4O/c6-5(11)8-1-2-10-4-7-3-9-10/h3-4H,1-2H2,(H,8,11)
InChIKeyZUGKVSGPWYPDNI-UHFFFAOYSA-N
XLogP0.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide (CID 122536268) is N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide is O=C(I)NCCn1cncn1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide?
The InChIKey is ZUGKVSGPWYPDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN4O/c6-5(11)8-1-2-10-4-7-3-9-10/h3-4H,1-2H2,(H,8,11).
What are the key properties of N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide?
N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide has a molecular weight of 266.04 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl iodide is sourced from PubChem (CID 122536268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).