1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

C16H25IN6O — CID 110945727

IUPAC1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I
InChIInChI=1S/C16H24N6O.HI/c1-5-11(2)19-16(17-3)18-10-14-20-15(22-21-14)12-6-8-13(23-4)9-7-12;/h6-9,11H,5,10H2,1-4H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyAKZZEFPPEBVJQP-UHFFFAOYSA-N
MW444.32 g/mol
LogP2.56
Rot. Bonds6

About 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110945727) has the molecular formula C16H25IN6O and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110945727
Molecular FormulaC16H25IN6O
Molecular Weight444.32 g/mol
Exact Mass444.11
IUPAC Name1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I
InChIInChI=1S/C16H24N6O.HI/c1-5-11(2)19-16(17-3)18-10-14-20-15(22-21-14)12-6-8-13(23-4)9-7-12;/h6-9,11H,5,10H2,1-4H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyAKZZEFPPEBVJQP-UHFFFAOYSA-N
XLogP2.56
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110999761
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580157
1-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686211
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256942
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368
1-butan-2-yl-3-[2-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111545198

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 110945727) is 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I.
What is the InChIKey of 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AKZZEFPPEBVJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.HI/c1-5-11(2)19-16(17-3)18-10-14-20-15(22-21-14)12-6-8-13(23-4)9-7-12;/h6-9,11H,5,10H2,1-4H3,(H2,17,18,19)(H,20,21,22);1H.
What are the key properties of 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110945727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).