1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

C9H19N7O — CID 106283168

IUPAC1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESCOCCC/N=C(\NN)NC(C)c1ncn[nH]1
InChIInChI=1S/C9H19N7O/c1-7(8-12-6-13-16-8)14-9(15-10)11-4-3-5-17-2/h6-7H,3-5,10H2,1-2H3,(H2,11,14,15)(H,12,13,16)
InChIKeyIXDVSGBWCCEGGS-UHFFFAOYSA-N
MW241.30 g/mol
LogP-0.69
Rot. Bonds6

About 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (PubChem CID 106283168) has the molecular formula C9H19N7O and a molecular weight of 241.30 g/mol. Its IUPAC name is 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
PubChem CID106283168
Molecular FormulaC9H19N7O
Molecular Weight241.30 g/mol
Exact Mass241.17
IUPAC Name1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESCOCCC/N=C(\NN)NC(C)c1ncn[nH]1
InChIInChI=1S/C9H19N7O/c1-7(8-12-6-13-16-8)14-9(15-10)11-4-3-5-17-2/h6-7H,3-5,10H2,1-2H3,(H2,11,14,15)(H,12,13,16)
InChIKeyIXDVSGBWCCEGGS-UHFFFAOYSA-N
XLogP-0.69
TPSA113.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(3-methoxypropyl)-3-pyrimidin-5-ylguanidine
CID 107590564
1-amino-2-(2-methoxyethyl)-3-(1-pyridin-2-ylethyl)guanidine
CID 116513293
1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine
CID 104885248
3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
CID 103885469
1-amino-3-(1-cyclopropylpropan-2-yl)-2-(3-methoxypropyl)guanidine
CID 104886210
1-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-2-amine
CID 106282082
1-amino-2-butyl-3-(4-methoxybutan-2-yl)guanidine
CID 104887008
1-amino-2-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)ethyl]guanidine
CID 116513978
2-(2-methoxyethylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725849
1-amino-3-(3-ethylpentan-2-yl)-2-(2-methoxyethyl)guanidine
CID 104886038
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
1-amino-3-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 104886918

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (CID 106283168) is 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is COCCC/N=C(\NN)NC(C)c1ncn[nH]1.
What is the InChIKey of 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The InChIKey is IXDVSGBWCCEGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N7O/c1-7(8-12-6-13-16-8)14-9(15-10)11-4-3-5-17-2/h6-7H,3-5,10H2,1-2H3,(H2,11,14,15)(H,12,13,16).
What are the key properties of 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine has a molecular weight of 241.30 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 106283168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).