7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C13H9ClN6S — CID 140957991

IUPAC7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILES[C-]#[N+]c1cccc(Cl)c1CSc1cc(N)nc2n[nH]nc12
InChIInChI=1S/C13H9ClN6S/c1-16-9-4-2-3-8(14)7(9)6-21-10-5-11(15)17-13-12(10)18-20-19-13/h2-5H,6H2,(H3,15,17,18,19,20)
InChIKeyZPXWPEYGVKQCQH-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.43
Rot. Bonds3

About 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 140957991) has the molecular formula C13H9ClN6S and a molecular weight of 316.78 g/mol. Its IUPAC name is 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID140957991
Molecular FormulaC13H9ClN6S
Molecular Weight316.78 g/mol
Exact Mass316.03
IUPAC Name7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILES[C-]#[N+]c1cccc(Cl)c1CSc1cc(N)nc2n[nH]nc12
InChIInChI=1S/C13H9ClN6S/c1-16-9-4-2-3-8(14)7(9)6-21-10-5-11(15)17-13-12(10)18-20-19-13/h2-5H,6H2,(H3,15,17,18,19,20)
InChIKeyZPXWPEYGVKQCQH-UHFFFAOYSA-N
XLogP3.43
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 140957991) is 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is [C-]#[N+]c1cccc(Cl)c1CSc1cc(N)nc2n[nH]nc12.
What is the InChIKey of 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is ZPXWPEYGVKQCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6S/c1-16-9-4-2-3-8(14)7(9)6-21-10-5-11(15)17-13-12(10)18-20-19-13/h2-5H,6H2,(H3,15,17,18,19,20).
What are the key properties of 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 316.78 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 140957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).