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

C13H16ClN5O — CID 114323489

IUPAC2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1OCc1ncnn1C(C)C
InChIInChI=1S/C13H16ClN5O/c1-8(2)19-11(17-7-18-19)6-20-10-5-3-4-9(14)12(10)13(15)16/h3-5,7-8H,6H2,1-2H3,(H3,15,16)
InChIKeyQUALNAXOPWJUKC-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.38
Rot. Bonds5

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

2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide (PubChem CID 114323489) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide
PubChem CID114323489
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1OCc1ncnn1C(C)C
InChIInChI=1S/C13H16ClN5O/c1-8(2)19-11(17-7-18-19)6-20-10-5-3-4-9(14)12(10)13(15)16/h3-5,7-8H,6H2,1-2H3,(H3,15,16)
InChIKeyQUALNAXOPWJUKC-UHFFFAOYSA-N
XLogP2.38
TPSA89.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.38
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-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide
CID 114323523
2-chloro-6-[(3,4-dichlorophenyl)methoxy]benzenecarboximidamide
CID 114323483
2-chloro-6-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 114323465
2-chloro-6-(3-fluoropropoxy)benzenecarboximidamide
CID 114323524
2-chloro-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarboximidamide
CID 112587805
2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 114849646
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
2-chloro-6-(2-ethylsulfonylethoxy)benzenecarboximidamide
CID 113277394
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarboximidamide
CID 113277395
2-chloro-6-(cyclobutylmethoxy)benzenecarboximidamide
CID 114323500
2-[(3,4-dichlorophenyl)methoxy]-6-fluorobenzenecarboximidamide
CID 43609384
2-chloro-6-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 62497195

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide?
The IUPAC name of 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide (CID 114323489) is 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1OCc1ncnn1C(C)C.
What is the InChIKey of 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide?
The InChIKey is QUALNAXOPWJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-8(2)19-11(17-7-18-19)6-20-10-5-3-4-9(14)12(10)13(15)16/h3-5,7-8H,6H2,1-2H3,(H3,15,16).
What are the key properties of 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide?
2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide has a molecular weight of 293.76 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 114323489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).