cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid

C13H12ClN3O3 — CID 167795181

IUPACcis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1COc1ccc(Cl)cc1-n1ccnn1
InChIInChI=1S/C13H12ClN3O3/c14-9-1-2-12(11(6-9)17-4-3-15-16-17)20-7-8-5-10(8)13(18)19/h1-4,6,8,10H,5,7H2,(H,18,19)/t8-,10+/m0/s1
InChIKeyXNVGITPCTWQISP-WCBMZHEXSA-N
MW293.71 g/mol
LogP2.02
Rot. Bonds5

About cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 167795181) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID167795181
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Namecis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1COc1ccc(Cl)cc1-n1ccnn1
InChIInChI=1S/C13H12ClN3O3/c14-9-1-2-12(11(6-9)17-4-3-15-16-17)20-7-8-5-10(8)13(18)19/h1-4,6,8,10H,5,7H2,(H,18,19)/t8-,10+/m0/s1
InChIKeyXNVGITPCTWQISP-WCBMZHEXSA-N
XLogP2.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2R)-2-[(2-chloro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid
CID 167944004
cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid
CID 167951536
2-[[2-(triazol-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941818
2-[2-(2,4-dichlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928405
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
1-(6-chloroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563708
2-[(4-chloro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221367
2,3-difluoro-6-(triazol-1-yl)benzoic acid
CID 118308043
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 167795181) is cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1COc1ccc(Cl)cc1-n1ccnn1.
What is the InChIKey of cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XNVGITPCTWQISP-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-9-1-2-12(11(6-9)17-4-3-15-16-17)20-7-8-5-10(8)13(18)19/h1-4,6,8,10H,5,7H2,(H,18,19)/t8-,10+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167795181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).