3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

C16H11ClN4S — CID 5290645

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESClc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C16H11ClN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,18,19,21)
InChIKeyXMZKPFHSMJBQKF-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.45
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 5290645) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID5290645
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESClc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C16H11ClN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,18,19,21)
InChIKeyXMZKPFHSMJBQKF-UHFFFAOYSA-N
XLogP4.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (CID 5290645) is 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is XMZKPFHSMJBQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,18,19,21).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 326.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5290645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).