6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C14H18N6S — CID 665761

IUPAC6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1
InChIInChI=1S/C14H18N6S/c1-14(2,3)10-7-21-13-18-17-12(20(13)19-10)11-8-5-4-6-9(8)15-16-11/h4-7H2,1-3H3,(H,15,16)
InChIKeyGIZWZZKWNAZVAX-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.51
Rot. Bonds1

About 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 665761) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID665761
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1
InChIInChI=1S/C14H18N6S/c1-14(2,3)10-7-21-13-18-17-12(20(13)19-10)11-8-5-4-6-9(8)15-16-11/h4-7H2,1-3H3,(H,15,16)
InChIKeyGIZWZZKWNAZVAX-UHFFFAOYSA-N
XLogP2.51
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 665761) is 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)C1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1.
What is the InChIKey of 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is GIZWZZKWNAZVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-14(2,3)10-7-21-13-18-17-12(20(13)19-10)11-8-5-4-6-9(8)15-16-11/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 302.41 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 665761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).