2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine

C8H16N6 — CID 130835589

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ncnn1C
InChIInChI=1S/C8H16N6/c1-6(2)13-8(9)10-4-7-11-5-12-14(7)3/h5-6H,4H2,1-3H3,(H3,9,10,13)
InChIKeyLRFWKQUPICUSJK-UHFFFAOYSA-N
MW196.26 g/mol
LogP-0.37
Rot. Bonds3

About 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine

2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine (PubChem CID 130835589) has the molecular formula C8H16N6 and a molecular weight of 196.26 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
PubChem CID130835589
Molecular FormulaC8H16N6
Molecular Weight196.26 g/mol
Exact Mass196.14
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ncnn1C
InChIInChI=1S/C8H16N6/c1-6(2)13-8(9)10-4-7-11-5-12-14(7)3/h5-6H,4H2,1-3H3,(H3,9,10,13)
InChIKeyLRFWKQUPICUSJK-UHFFFAOYSA-N
XLogP-0.37
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111822416
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111773352
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822401
2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111817931
1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine
CID 62362824
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463
1-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 62363334
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791
3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705638
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912278

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine (CID 130835589) is 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/Cc1ncnn1C.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine?
The InChIKey is LRFWKQUPICUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6/c1-6(2)13-8(9)10-4-7-11-5-12-14(7)3/h5-6H,4H2,1-3H3,(H3,9,10,13).
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine?
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine has a molecular weight of 196.26 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 130835589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).