3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide

C5H6ClN5O2 — CID 131275025

IUPAC3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(NC(=O)CCl)n[nH]1
InChIInChI=1S/C5H6ClN5O2/c6-1-2(12)8-5-9-4(3(7)13)10-11-5/h1H2,(H2,7,13)(H2,8,9,10,11,12)
InChIKeyVJOGCNIZZZYEPY-UHFFFAOYSA-N
MW203.59 g/mol
LogP-0.92
Rot. Bonds3

About 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide

3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 131275025) has the molecular formula C5H6ClN5O2 and a molecular weight of 203.59 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID131275025
Molecular FormulaC5H6ClN5O2
Molecular Weight203.59 g/mol
Exact Mass203.02
IUPAC Name3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(NC(=O)CCl)n[nH]1
InChIInChI=1S/C5H6ClN5O2/c6-1-2(12)8-5-9-4(3(7)13)10-11-5/h1H2,(H2,7,13)(H2,8,9,10,11,12)
InChIKeyVJOGCNIZZZYEPY-UHFFFAOYSA-N
XLogP-0.92
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide (CID 131275025) is 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(NC(=O)CCl)n[nH]1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VJOGCNIZZZYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN5O2/c6-1-2(12)8-5-9-4(3(7)13)10-11-5/h1H2,(H2,7,13)(H2,8,9,10,11,12).
What are the key properties of 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide?
3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 203.59 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 131275025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).