1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide

C14H23IN6 — CID 119158957

About 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119158957) has the molecular formula C14H23IN6 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
• PubChem CID: 119158957
• Molecular Formula: C14H23IN6
• Molecular Weight: 402.28 g/mol
• Exact Mass: 402.10
• IUPAC Name: 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
• SMILES: C#CCN/C(=N/CC1CCc2nnc(C)n2C1)NCC.I
• InChI: InChI=1S/C14H22N6.HI/c1-4-8-16-14(15-5-2)17-9-12-6-7-13-19-18-11(3)20(13)10-12;/h1,12H,5-10H2,2-3H3,(H2,15,16,17);1H
• InChIKey: LJAOLPNNOMGCPP-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.28
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 119158957) is 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CC1CCc2nnc(C)n2C1)NCC.I.

What is the InChIKey of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?

The InChIKey is LJAOLPNNOMGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6.HI/c1-4-8-16-14(15-5-2)17-9-12-6-7-13-19-18-11(3)20(13)10-12;/h1,12H,5-10H2,2-3H3,(H2,15,16,17);1H.

What are the key properties of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?

1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119158957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).