1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide

C16H18ClIN6O2 — CID 111805581

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2nc(-c3ccco3)n[nH]2)cc1Cl.I
InChIInChI=1S/C16H17ClN6O2.HI/c1-24-12-5-4-10(9-11(12)17)20-16(18)19-7-6-14-21-15(23-22-14)13-3-2-8-25-13;/h2-5,8-9H,6-7H2,1H3,(H3,18,19,20)(H,21,22,23);1H
InChIKeyZKYKUUOZSIXOPB-UHFFFAOYSA-N
MW488.72 g/mol
LogP3.31
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide (PubChem CID 111805581) has the molecular formula C16H18ClIN6O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide
PubChem CID111805581
Molecular FormulaC16H18ClIN6O2
Molecular Weight488.72 g/mol
Exact Mass488.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2nc(-c3ccco3)n[nH]2)cc1Cl.I
InChIInChI=1S/C16H17ClN6O2.HI/c1-24-12-5-4-10(9-11(12)17)20-16(18)19-7-6-14-21-15(23-22-14)13-3-2-8-25-13;/h2-5,8-9H,6-7H2,1H3,(H3,18,19,20)(H,21,22,23);1H
InChIKeyZKYKUUOZSIXOPB-UHFFFAOYSA-N
XLogP3.31
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide (CID 111805581) is 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2nc(-c3ccco3)n[nH]2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide?
The InChIKey is ZKYKUUOZSIXOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2.HI/c1-24-12-5-4-10(9-11(12)17)20-16(18)19-7-6-14-21-15(23-22-14)13-3-2-8-25-13;/h2-5,8-9H,6-7H2,1H3,(H3,18,19,20)(H,21,22,23);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide has a molecular weight of 488.72 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111805581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).