1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

C15H22N6O — CID 111101535

IUPAC1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C15H22N6O/c1-3-4-9-17-15(16)18-10-13-19-14(21-20-13)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H3,16,17,18)(H,19,20,21)
InChIKeyOIDDMJZGUSWOTA-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.68
Rot. Bonds7

About 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (PubChem CID 111101535) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
PubChem CID111101535
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C15H22N6O/c1-3-4-9-17-15(16)18-10-13-19-14(21-20-13)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H3,16,17,18)(H,19,20,21)
InChIKeyOIDDMJZGUSWOTA-UHFFFAOYSA-N
XLogP1.68
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111101564
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163
1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111101572
2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111101571
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111600284
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351501
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 119121624

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (CID 111101535) is 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is CCCCN/C(N)=N/Cc1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The InChIKey is OIDDMJZGUSWOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-3-4-9-17-15(16)18-10-13-19-14(21-20-13)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H3,16,17,18)(H,19,20,21).
What are the key properties of 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine has a molecular weight of 302.38 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is sourced from PubChem (CID 111101535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).