4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C11H8N6S — CID 19573620

IUPAC4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ccc(-c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C11H8N6S/c1-16-4-2-8(14-16)9-13-10-7-3-5-18-11(7)12-6-17(10)15-9/h2-6H,1H3
InChIKeySIEFFCIACXHXMH-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.74
Rot. Bonds1

About 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573620) has the molecular formula C11H8N6S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573620
Molecular FormulaC11H8N6S
Molecular Weight256.29 g/mol
Exact Mass256.05
IUPAC Name4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ccc(-c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C11H8N6S/c1-16-4-2-8(14-16)9-13-10-7-3-5-18-11(7)12-6-17(10)15-9/h2-6H,1H3
InChIKeySIEFFCIACXHXMH-UHFFFAOYSA-N
XLogP1.74
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571325
1-methyl-5-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
CID 19573606
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573611
4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573645
4-(2-methylfuran-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571317
methyl 12-methyl-4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19334847
4-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573610
4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573660
4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573642
4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573800
4-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135836289
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571321

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573620) is 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ccc(-c2nc3c4ccsc4ncn3n2)n1.
What is the InChIKey of 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is SIEFFCIACXHXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6S/c1-16-4-2-8(14-16)9-13-10-7-3-5-18-11(7)12-6-17(10)15-9/h2-6H,1H3.
What are the key properties of 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 256.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).