2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C16H22N6O — CID 111137283

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC1CCCO1
InChIInChI=1S/C16H22N6O/c1-17-16(20-10-15-3-2-8-23-15)19-9-13-4-6-14(7-5-13)22-12-18-11-21-22/h4-7,11-12,15H,2-3,8-10H2,1H3,(H2,17,19,20)
InChIKeyMMNWVEQTCXFTQA-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.11
Rot. Bonds5

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111137283) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111137283
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC1CCCO1
InChIInChI=1S/C16H22N6O/c1-17-16(20-10-15-3-2-8-23-15)19-9-13-4-6-14(7-5-13)22-12-18-11-21-22/h4-7,11-12,15H,2-3,8-10H2,1H3,(H2,17,19,20)
InChIKeyMMNWVEQTCXFTQA-UHFFFAOYSA-N
XLogP1.11
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111608842
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-methyl-1-(oxolan-2-ylmethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792235
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111413298

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111137283) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is MMNWVEQTCXFTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-17-16(20-10-15-3-2-8-23-15)19-9-13-4-6-14(7-5-13)22-12-18-11-21-22/h4-7,11-12,15H,2-3,8-10H2,1H3,(H2,17,19,20).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 314.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111137283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).