2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide

C12H17N7 — CID 54990530

IUPAC2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide
SMILES[H]/N=C(\N)C(C)CN(C)c1nnnn1-c1ccccc1
InChIInChI=1S/C12H17N7/c1-9(11(13)14)8-18(2)12-15-16-17-19(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,13,14)
InChIKeyQKNVUHNVVPKBTO-UHFFFAOYSA-N
MW259.32 g/mol
LogP0.67
Rot. Bonds5

About 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide

2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide (PubChem CID 54990530) has the molecular formula C12H17N7 and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide
PubChem CID54990530
Molecular FormulaC12H17N7
Molecular Weight259.32 g/mol
Exact Mass259.15
IUPAC Name2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide
SMILES[H]/N=C(\N)C(C)CN(C)c1nnnn1-c1ccccc1
InChIInChI=1S/C12H17N7/c1-9(11(13)14)8-18(2)12-15-16-17-19(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,13,14)
InChIKeyQKNVUHNVVPKBTO-UHFFFAOYSA-N
XLogP0.67
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 50.67
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 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide?
The IUPAC name of 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide (CID 54990530) is 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide.
What is the SMILES notation for 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide?
The canonical SMILES for 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide is [H]/N=C(\N)C(C)CN(C)c1nnnn1-c1ccccc1.
What is the InChIKey of 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide?
The InChIKey is QKNVUHNVVPKBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7/c1-9(11(13)14)8-18(2)12-15-16-17-19(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,13,14).
What are the key properties of 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide?
2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide has a molecular weight of 259.32 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide is sourced from PubChem (CID 54990530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).