6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile

C14H12ClN7 — CID 148541904

IUPAC6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CCCNc2nc(Cl)cc3ncnn23)nc1
InChIInChI=1S/C14H12ClN7/c15-12-6-13-19-9-20-22(13)14(21-12)17-5-1-2-11-4-3-10(7-16)8-18-11/h3-4,6,8-9H,1-2,5H2,(H,17,21)
InChIKeyMSIGHZBHHAPHFZ-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.09
Rot. Bonds5

About 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile

6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile (PubChem CID 148541904) has the molecular formula C14H12ClN7 and a molecular weight of 313.75 g/mol. Its IUPAC name is 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile
PubChem CID148541904
Molecular FormulaC14H12ClN7
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CCCNc2nc(Cl)cc3ncnn23)nc1
InChIInChI=1S/C14H12ClN7/c15-12-6-13-19-9-20-22(13)14(21-12)17-5-1-2-11-4-3-10(7-16)8-18-11/h3-4,6,8-9H,1-2,5H2,(H,17,21)
InChIKeyMSIGHZBHHAPHFZ-UHFFFAOYSA-N
XLogP2.09
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile (CID 148541904) is 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile is N#Cc1ccc(CCCNc2nc(Cl)cc3ncnn23)nc1.
What is the InChIKey of 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile?
The InChIKey is MSIGHZBHHAPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7/c15-12-6-13-19-9-20-22(13)14(21-12)17-5-1-2-11-4-3-10(7-16)8-18-11/h3-4,6,8-9H,1-2,5H2,(H,17,21).
What are the key properties of 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile?
6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile has a molecular weight of 313.75 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(7-chloro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]propyl]pyridine-3-carbonitrile is sourced from PubChem (CID 148541904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).