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

C15H13ClN6O2 — CID 167874708

IUPACcis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)nn1
InChIInChI=1S/C15H13ClN6O2/c16-9-1-3-11(4-2-9)22-7-10(17-20-22)6-21-8-14(18-19-21)12-5-13(12)15(23)24/h1-4,7-8,12-13H,5-6H2,(H,23,24)/t12-,13+/m0/s1
InChIKeyXMQUGOUZWSZWAY-QWHCGFSZSA-N
MW344.76 g/mol
LogP1.75
Rot. Bonds5

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

cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 167874708) has the molecular formula C15H13ClN6O2 and a molecular weight of 344.76 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID167874708
Molecular FormulaC15H13ClN6O2
Molecular Weight344.76 g/mol
Exact Mass344.08
IUPAC Namecis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)nn1
InChIInChI=1S/C15H13ClN6O2/c16-9-1-3-11(4-2-9)22-7-10(17-20-22)6-21-8-14(18-19-21)12-5-13(12)15(23)24/h1-4,7-8,12-13H,5-6H2,(H,23,24)/t12-,13+/m0/s1
InChIKeyXMQUGOUZWSZWAY-QWHCGFSZSA-N
XLogP1.75
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid (CID 167874708) is cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)nn1.
What is the InChIKey of cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XMQUGOUZWSZWAY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H13ClN6O2/c16-9-1-3-11(4-2-9)22-7-10(17-20-22)6-21-8-14(18-19-21)12-5-13(12)15(23)24/h1-4,7-8,12-13H,5-6H2,(H,23,24)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 344.76 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167874708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).