3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide

C8H17N7 — CID 63152223

IUPAC3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1nnnn1C)C(C)C
InChIInChI=1S/C8H17N7/c1-6(2)15(5-4-7(9)10)8-11-12-13-14(8)3/h6H,4-5H2,1-3H3,(H3,9,10)
InChIKeyQEPDTWUAQYMORS-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.25
Rot. Bonds5

About 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide

3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide (PubChem CID 63152223) has the molecular formula C8H17N7 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound Name3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide
PubChem CID63152223
Molecular FormulaC8H17N7
Molecular Weight211.27 g/mol
Exact Mass211.15
IUPAC Name3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1nnnn1C)C(C)C
InChIInChI=1S/C8H17N7/c1-6(2)15(5-4-7(9)10)8-11-12-13-14(8)3/h6H,4-5H2,1-3H3,(H3,9,10)
InChIKeyQEPDTWUAQYMORS-UHFFFAOYSA-N
XLogP-0.25
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide?
The IUPAC name of 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide (CID 63152223) is 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide.
What is the SMILES notation for 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide?
The canonical SMILES for 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide is [H]/N=C(\N)CCN(c1nnnn1C)C(C)C.
What is the InChIKey of 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide?
The InChIKey is QEPDTWUAQYMORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N7/c1-6(2)15(5-4-7(9)10)8-11-12-13-14(8)3/h6H,4-5H2,1-3H3,(H3,9,10).
What are the key properties of 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide?
3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide has a molecular weight of 211.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyltetrazol-5-yl)-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 63152223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).