2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide

C14H18ClN5O — CID 114323523

IUPAC2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1OCc1ncnn1CC(C)C
InChIInChI=1S/C14H18ClN5O/c1-9(2)6-20-12(18-8-19-20)7-21-11-5-3-4-10(15)13(11)14(16)17/h3-5,8-9H,6-7H2,1-2H3,(H3,16,17)
InChIKeyQCTYPNXCNPIIOI-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.45
Rot. Bonds6

About 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide

2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide (PubChem CID 114323523) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide
PubChem CID114323523
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1OCc1ncnn1CC(C)C
InChIInChI=1S/C14H18ClN5O/c1-9(2)6-20-12(18-8-19-20)7-21-11-5-3-4-10(15)13(11)14(16)17/h3-5,8-9H,6-7H2,1-2H3,(H3,16,17)
InChIKeyQCTYPNXCNPIIOI-UHFFFAOYSA-N
XLogP2.45
TPSA89.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.45
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

2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide
CID 114323489
[2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]methanamine
CID 114318320
5-[[3-chloro-2-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 114320715
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
2-chloro-6-[(3,4-dichlorophenyl)methoxy]benzenecarboximidamide
CID 114323483
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
2-chloro-6-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 114323465
2-chloro-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarboximidamide
CID 112587805
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145
2-chloro-6-(3-fluoropropoxy)benzenecarboximidamide
CID 114323524
2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 114849646

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide?
The IUPAC name of 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide (CID 114323523) is 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1OCc1ncnn1CC(C)C.
What is the InChIKey of 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide?
The InChIKey is QCTYPNXCNPIIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-9(2)6-20-12(18-8-19-20)7-21-11-5-3-4-10(15)13(11)14(16)17/h3-5,8-9H,6-7H2,1-2H3,(H3,16,17).
What are the key properties of 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide?
2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide has a molecular weight of 307.79 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 114323523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).