2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine

C11H13N9OS — CID 67819798

IUPAC2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(C(N)c3nc(N)n[nH]3)o2)cs1
InChIInChI=1S/C11H13N9OS/c12-7(8-17-10(15)20-19-8)6-2-1-5(21-6)4-3-22-11(16-4)18-9(13)14/h1-3,7H,12H2,(H4,13,14,16,18)(H3,15,17,19,20)
InChIKeyIHELGCMZYDOCMZ-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.06
Rot. Bonds4

About 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine

2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine (PubChem CID 67819798) has the molecular formula C11H13N9OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine
PubChem CID67819798
Molecular FormulaC11H13N9OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(C(N)c3nc(N)n[nH]3)o2)cs1
InChIInChI=1S/C11H13N9OS/c12-7(8-17-10(15)20-19-8)6-2-1-5(21-6)4-3-22-11(16-4)18-9(13)14/h1-3,7H,12H2,(H4,13,14,16,18)(H3,15,17,19,20)
InChIKeyIHELGCMZYDOCMZ-UHFFFAOYSA-N
XLogP0.06
TPSA184.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine (CID 67819798) is 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(-c2ccc(C(N)c3nc(N)n[nH]3)o2)cs1.
What is the InChIKey of 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is IHELGCMZYDOCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N9OS/c12-7(8-17-10(15)20-19-8)6-2-1-5(21-6)4-3-22-11(16-4)18-9(13)14/h1-3,7H,12H2,(H4,13,14,16,18)(H3,15,17,19,20).
What are the key properties of 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine?
2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 319.35 g/mol, XLogP of 0.06, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[amino-(3-amino-1H-1,2,4-triazol-5-yl)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 67819798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).