7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H20N4S2 — CID 2727835

IUPAC7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Cc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2C)cc1
InChIInChI=1S/C19H20N4S2/c1-12(2)11-14-6-8-15(9-7-14)17-13(3)25-19-21-20-18(23(19)22-17)16-5-4-10-24-16/h4-10,12-13H,11H2,1-3H3
InChIKeyUCXCWHQBABJPSH-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.95
Rot. Bonds4

About 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2727835) has the molecular formula C19H20N4S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2727835
Molecular FormulaC19H20N4S2
Molecular Weight368.53 g/mol
Exact Mass368.11
IUPAC Name7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Cc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2C)cc1
InChIInChI=1S/C19H20N4S2/c1-12(2)11-14-6-8-15(9-7-14)17-13(3)25-19-21-20-18(23(19)22-17)16-5-4-10-24-16/h4-10,12-13H,11H2,1-3H3
InChIKeyUCXCWHQBABJPSH-UHFFFAOYSA-N
XLogP4.95
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4440751
US10239870, Example 256
CID 132153571
US10239870, Example 257
CID 132153572
6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2999101
6-(4-chlorophenyl)-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736534

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2727835) is 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)Cc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2C)cc1.
What is the InChIKey of 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is UCXCWHQBABJPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S2/c1-12(2)11-14-6-8-15(9-7-14)17-13(3)25-19-21-20-18(23(19)22-17)16-5-4-10-24-16/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 368.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[4-(2-methylpropyl)phenyl]-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2727835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).