2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide

C12H19IN6O — CID 111805537

IUPAC2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C12H18N6O.HI/c1-8(2)15-12(13)14-6-5-10-16-11(18-17-10)9-4-3-7-19-9;/h3-4,7-8H,5-6H2,1-2H3,(H3,13,14,15)(H,16,17,18);1H
InChIKeyNVIHPYSRLMAYRA-UHFFFAOYSA-N
MW390.23 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide

2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111805537) has the molecular formula C12H19IN6O and a molecular weight of 390.23 g/mol. Its IUPAC name is 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111805537
Molecular FormulaC12H19IN6O
Molecular Weight390.23 g/mol
Exact Mass390.07
IUPAC Name2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C12H18N6O.HI/c1-8(2)15-12(13)14-6-5-10-16-11(18-17-10)9-4-3-7-19-9;/h3-4,7-8H,5-6H2,1-2H3,(H3,13,14,15)(H,16,17,18);1H
InChIKeyNVIHPYSRLMAYRA-UHFFFAOYSA-N
XLogP1.54
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide (CID 111805537) is 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/CCc1nc(-c2ccco2)n[nH]1.I.
What is the InChIKey of 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is NVIHPYSRLMAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O.HI/c1-8(2)15-12(13)14-6-5-10-16-11(18-17-10)9-4-3-7-19-9;/h3-4,7-8H,5-6H2,1-2H3,(H3,13,14,15)(H,16,17,18);1H.
What are the key properties of 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 390.23 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111805537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).