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

C14H20N6 — CID 111814422

IUPAC1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C14H20N6/c1-10(2)7-16-14(15)17-8-11-4-3-5-12(6-11)13-18-9-19-20-13/h3-6,9-10H,7-8H2,1-2H3,(H3,15,16,17)(H,18,19,20)
InChIKeyALNDSVKHOZQIMR-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.53
Rot. Bonds5

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

1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111814422) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111814422
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C14H20N6/c1-10(2)7-16-14(15)17-8-11-4-3-5-12(6-11)13-18-9-19-20-13/h3-6,9-10H,7-8H2,1-2H3,(H3,15,16,17)(H,18,19,20)
InChIKeyALNDSVKHOZQIMR-UHFFFAOYSA-N
XLogP1.53
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111414779
1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814478
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 111814482
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111814422) is 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is CC(C)CN/C(N)=N/Cc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is ALNDSVKHOZQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-10(2)7-16-14(15)17-8-11-4-3-5-12(6-11)13-18-9-19-20-13/h3-6,9-10H,7-8H2,1-2H3,(H3,15,16,17)(H,18,19,20).
What are the key properties of 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 272.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111814422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).