1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine

C14H18ClFN6 — CID 119131682

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cncn1)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H18ClFN6/c1-17-14(19-6-7-22-10-18-9-20-22)21(2)8-11-12(15)4-3-5-13(11)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,19)
InChIKeyWVEJAFOJROYBSV-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.78
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine

1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine (PubChem CID 119131682) has the molecular formula C14H18ClFN6 and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
PubChem CID119131682
Molecular FormulaC14H18ClFN6
Molecular Weight324.79 g/mol
Exact Mass324.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cncn1)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H18ClFN6/c1-17-14(19-6-7-22-10-18-9-20-22)21(2)8-11-12(15)4-3-5-13(11)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,19)
InChIKeyWVEJAFOJROYBSV-UHFFFAOYSA-N
XLogP1.78
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119131656
1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119131639
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119131664
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119154795
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46684915
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 119131674
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111275907
N-[(2S)-2-(2,6-dichlorophenyl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95296206
N-[(2-chloro-6-fluorophenyl)methyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 115496956
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143
N-[(2-chloro-6-fluorophenyl)methyl]-N,3,5-trimethyl-1-phenylpyrazole-4-carboxamide
CID 31361212

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine (CID 119131682) is 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine is C/N=C(\NCCn1cncn1)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The InChIKey is WVEJAFOJROYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN6/c1-17-14(19-6-7-22-10-18-9-20-22)21(2)8-11-12(15)4-3-5-13(11)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,19).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine has a molecular weight of 324.79 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 119131682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).