10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H14N8OS — CID 154589003

IUPAC10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(Cc3nn[nH]n3)sc2c2cnn(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C17H14N8OS/c1-24-14-11(8-18-25(17(14)26)9-10-5-3-2-4-6-10)15-16(24)19-13(27-15)7-12-20-22-23-21-12/h2-6,8H,7,9H2,1H3,(H,20,21,22,23)
InChIKeyLNCLUAOCJLVJHA-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.50
Rot. Bonds4

About 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 154589003) has the molecular formula C17H14N8OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID154589003
Molecular FormulaC17H14N8OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(Cc3nn[nH]n3)sc2c2cnn(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C17H14N8OS/c1-24-14-11(8-18-25(17(14)26)9-10-5-3-2-4-6-10)15-16(24)19-13(27-15)7-12-20-22-23-21-12/h2-6,8H,7,9H2,1H3,(H,20,21,22,23)
InChIKeyLNCLUAOCJLVJHA-UHFFFAOYSA-N
XLogP1.50
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 154589003) is 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(Cc3nn[nH]n3)sc2c2cnn(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is LNCLUAOCJLVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8OS/c1-24-14-11(8-18-25(17(14)26)9-10-5-3-2-4-6-10)15-16(24)19-13(27-15)7-12-20-22-23-21-12/h2-6,8H,7,9H2,1H3,(H,20,21,22,23).
What are the key properties of 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 378.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 154589003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).