4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide

C13H16ClN5 — CID 12933335

IUPAC4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide
SMILESCCc1nnc(CC)n1/N=C(\N)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN5/c1-3-11-16-17-12(4-2)19(11)18-13(15)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,18)
InChIKeyHPPNJNRKLKREQX-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.22
Rot. Bonds4

About 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide

4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide (PubChem CID 12933335) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide
PubChem CID12933335
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide
SMILESCCc1nnc(CC)n1/N=C(\N)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN5/c1-3-11-16-17-12(4-2)19(11)18-13(15)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,18)
InChIKeyHPPNJNRKLKREQX-UHFFFAOYSA-N
XLogP2.22
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide (CID 12933335) is 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide is CCc1nnc(CC)n1/N=C(\N)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide?
The InChIKey is HPPNJNRKLKREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-3-11-16-17-12(4-2)19(11)18-13(15)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,18).
What are the key properties of 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide?
4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide has a molecular weight of 277.76 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide is sourced from PubChem (CID 12933335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).