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

C16H19ClN6OS — CID 118594663

IUPAC(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)c/c(=N\OC(C)C)n2n1
InChIInChI=1S/C16H19ClN6OS/c1-10(2)24-21-14-7-11(3)22(9-12-5-6-13(17)18-8-12)16-19-15(25-4)20-23(14)16/h5-8,10H,9H2,1-4H3/b21-14+
InChIKeyGBPVJWVFWDVQDW-KGENOOAVSA-N
MW378.89 g/mol
LogP2.90
Rot. Bonds5

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

(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine (PubChem CID 118594663) has the molecular formula C16H19ClN6OS and a molecular weight of 378.89 g/mol. Its IUPAC name is (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine.

Molecular Properties

Compound Name(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
PubChem CID118594663
Molecular FormulaC16H19ClN6OS
Molecular Weight378.89 g/mol
Exact Mass378.10
IUPAC Name(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)c/c(=N\OC(C)C)n2n1
InChIInChI=1S/C16H19ClN6OS/c1-10(2)24-21-14-7-11(3)22(9-12-5-6-13(17)18-8-12)16-19-15(25-4)20-23(14)16/h5-8,10H,9H2,1-4H3/b21-14+
InChIKeyGBPVJWVFWDVQDW-KGENOOAVSA-N
XLogP2.90
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
The IUPAC name of (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine (CID 118594663) is (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine.
What is the SMILES notation for (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
The canonical SMILES for (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine is CSc1nc2n(Cc3ccc(Cl)nc3)c(C)c/c(=N\OC(C)C)n2n1.
What is the InChIKey of (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
The InChIKey is GBPVJWVFWDVQDW-KGENOOAVSA-N. The full InChI is InChI=1S/C16H19ClN6OS/c1-10(2)24-21-14-7-11(3)22(9-12-5-6-13(17)18-8-12)16-19-15(25-4)20-23(14)16/h5-8,10H,9H2,1-4H3/b21-14+.
What are the key properties of (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine?
(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine has a molecular weight of 378.89 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine is sourced from PubChem (CID 118594663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).