2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine

C14H17N7 — CID 120973355

IUPAC2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCn2cnc(C#N)n2)cc1C
InChIInChI=1S/C14H17N7/c1-10-3-4-12(7-11(10)2)19-14(16)17-5-6-21-9-18-13(8-15)20-21/h3-4,7,9H,5-6H2,1-2H3,(H3,16,17,19)
InChIKeyPFCJJWWSSSBONC-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.19
Rot. Bonds4

About 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine

2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 120973355) has the molecular formula C14H17N7 and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID120973355
Molecular FormulaC14H17N7
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCn2cnc(C#N)n2)cc1C
InChIInChI=1S/C14H17N7/c1-10-3-4-12(7-11(10)2)19-14(16)17-5-6-21-9-18-13(8-15)20-21/h3-4,7,9H,5-6H2,1-2H3,(H3,16,17,19)
InChIKeyPFCJJWWSSSBONC-UHFFFAOYSA-N
XLogP1.19
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine (CID 120973355) is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCn2cnc(C#N)n2)cc1C.
What is the InChIKey of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is PFCJJWWSSSBONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7/c1-10-3-4-12(7-11(10)2)19-14(16)17-5-6-21-9-18-13(8-15)20-21/h3-4,7,9H,5-6H2,1-2H3,(H3,16,17,19).
What are the key properties of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 283.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 120973355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).