4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine

C19H17ClN6OS — CID 123921806

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=NOc3ccccc3)n2n1
InChIInChI=1S/C19H17ClN6OS/c1-13-10-17(24-27-15-6-4-3-5-7-15)26-19(22-18(23-26)28-2)25(13)12-14-8-9-16(20)21-11-14/h3-11H,12H2,1-2H3
InChIKeyKLNDTCPYRYYOPF-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.55
Rot. Bonds5

About 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine (PubChem CID 123921806) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
PubChem CID123921806
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=NOc3ccccc3)n2n1
InChIInChI=1S/C19H17ClN6OS/c1-13-10-17(24-27-15-6-4-3-5-7-15)26-19(22-18(23-26)28-2)25(13)12-14-8-9-16(20)21-11-14/h3-11H,12H2,1-2H3
InChIKeyKLNDTCPYRYYOPF-UHFFFAOYSA-N
XLogP3.55
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine (CID 123921806) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine is CSc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=NOc3ccccc3)n2n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
The InChIKey is KLNDTCPYRYYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-13-10-17(24-27-15-6-4-3-5-7-15)26-19(22-18(23-26)28-2)25(13)12-14-8-9-16(20)21-11-14/h3-11H,12H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine has a molecular weight of 412.91 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine is sourced from PubChem (CID 123921806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).