(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol

C18H16N4OS — CID 70359532

IUPAC(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
SMILESCSc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CO)n1-2
InChIInChI=1S/C18H16N4OS/c1-24-13-7-8-15-14(9-13)18(12-5-3-2-4-6-12)19-10-16-20-21-17(11-23)22(15)16/h2-9,23H,10-11H2,1H3
InChIKeyMQGPMCUHZVKZEX-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.83
Rot. Bonds3

About (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol

(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol (PubChem CID 70359532) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol.

Molecular Properties

Compound Name(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
PubChem CID70359532
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
SMILESCSc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CO)n1-2
InChIInChI=1S/C18H16N4OS/c1-24-13-7-8-15-14(9-13)18(12-5-3-2-4-6-12)19-10-16-20-21-17(11-23)22(15)16/h2-9,23H,10-11H2,1H3
InChIKeyMQGPMCUHZVKZEX-UHFFFAOYSA-N
XLogP2.83
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
The IUPAC name of (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol (CID 70359532) is (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol.
What is the SMILES notation for (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
The canonical SMILES for (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol is CSc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CO)n1-2.
What is the InChIKey of (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
The InChIKey is MQGPMCUHZVKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-24-13-7-8-15-14(9-13)18(12-5-3-2-4-6-12)19-10-16-20-21-17(11-23)22(15)16/h2-9,23H,10-11H2,1H3.
What are the key properties of (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol has a molecular weight of 336.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol is sourced from PubChem (CID 70359532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).