3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide

C6H7Cl2N5O — CID 164646299

IUPAC3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCC=C(Cl)Cl)n1
InChIInChI=1S/C6H7Cl2N5O/c7-3(8)1-2-10-5(14)4-11-6(9)13-12-4/h1H,2H2,(H,10,14)(H3,9,11,12,13)
InChIKeyMJOMUFBQVFGIIS-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.44
Rot. Bonds3

About 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 164646299) has the molecular formula C6H7Cl2N5O and a molecular weight of 236.06 g/mol. Its IUPAC name is 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID164646299
Molecular FormulaC6H7Cl2N5O
Molecular Weight236.06 g/mol
Exact Mass235.00
IUPAC Name3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCC=C(Cl)Cl)n1
InChIInChI=1S/C6H7Cl2N5O/c7-3(8)1-2-10-5(14)4-11-6(9)13-12-4/h1H,2H2,(H,10,14)(H3,9,11,12,13)
InChIKeyMJOMUFBQVFGIIS-UHFFFAOYSA-N
XLogP0.44
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide (CID 164646299) is 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCC=C(Cl)Cl)n1.
What is the InChIKey of 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MJOMUFBQVFGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N5O/c7-3(8)1-2-10-5(14)4-11-6(9)13-12-4/h1H,2H2,(H,10,14)(H3,9,11,12,13).
What are the key properties of 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 236.06 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 164646299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).