cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide

C16H13BrN4O — CID 97014110

IUPACcis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc2ccccn12)[C@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H13BrN4O/c17-13-6-2-1-5-10(13)11-9-12(11)15(22)18-16-20-19-14-7-3-4-8-21(14)16/h1-8,11-12H,9H2,(H,18,20,22)/t11-,12-/m0/s1
InChIKeyICTLYEVYGOEVPJ-RYUDHWBXSA-N
MW357.21 g/mol
LogP3.23
Rot. Bonds3

About cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide (PubChem CID 97014110) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide
PubChem CID97014110
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC Namecis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc2ccccn12)[C@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H13BrN4O/c17-13-6-2-1-5-10(13)11-9-12(11)15(22)18-16-20-19-14-7-3-4-8-21(14)16/h1-8,11-12H,9H2,(H,18,20,22)/t11-,12-/m0/s1
InChIKeyICTLYEVYGOEVPJ-RYUDHWBXSA-N
XLogP3.23
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide (CID 97014110) is cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide is O=C(Nc1nnc2ccccn12)[C@H]1C[C@H]1c1ccccc1Br.
What is the InChIKey of cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide?
The InChIKey is ICTLYEVYGOEVPJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H13BrN4O/c17-13-6-2-1-5-10(13)11-9-12(11)15(22)18-16-20-19-14-7-3-4-8-21(14)16/h1-8,11-12H,9H2,(H,18,20,22)/t11-,12-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide has a molecular weight of 357.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97014110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).