1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide

C15H15ClN6O — CID 137367383

IUPAC1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2cn(-c3cccc(Cl)c3)nn2)C1
InChIInChI=1S/C15H15ClN6O/c16-12-2-1-3-13(6-12)22-9-14(19-20-22)15(23)18-7-11-4-5-21(8-11)10-17/h1-3,6,9,11H,4-5,7-8H2,(H,18,23)/t11-/m1/s1
InChIKeyOBQSGHFVRSHQFX-LLVKDONJSA-N
MW330.78 g/mol
LogP1.45
Rot. Bonds4

About 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide

1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 137367383) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID137367383
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2cn(-c3cccc(Cl)c3)nn2)C1
InChIInChI=1S/C15H15ClN6O/c16-12-2-1-3-13(6-12)22-9-14(19-20-22)15(23)18-7-11-4-5-21(8-11)10-17/h1-3,6,9,11H,4-5,7-8H2,(H,18,23)/t11-/m1/s1
InChIKeyOBQSGHFVRSHQFX-LLVKDONJSA-N
XLogP1.45
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide (CID 137367383) is 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide is N#CN1CC[C@H](CNC(=O)c2cn(-c3cccc(Cl)c3)nn2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is OBQSGHFVRSHQFX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15ClN6O/c16-12-2-1-3-13(6-12)22-9-14(19-20-22)15(23)18-7-11-4-5-21(8-11)10-17/h1-3,6,9,11H,4-5,7-8H2,(H,18,23)/t11-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide?
1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 330.78 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 137367383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).