2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C17H17N9 — CID 137297629

IUPAC2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(-c3nn[nH]n3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H17N9/c18-7-5-10-1-3-11(4-2-10)26-14-12-6-8-19-15(12)20-9-13(14)21-17(26)16-22-24-25-23-16/h6,8-11H,1-5H2,(H,19,20)(H,22,23,24,25)
InChIKeyPFTOGSFYRLAHBJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 137297629) has the molecular formula C17H17N9 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID137297629
Molecular FormulaC17H17N9
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(-c3nn[nH]n3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H17N9/c18-7-5-10-1-3-11(4-2-10)26-14-12-6-8-19-15(12)20-9-13(14)21-17(26)16-22-24-25-23-16/h6,8-11H,1-5H2,(H,19,20)(H,22,23,24,25)
InChIKeyPFTOGSFYRLAHBJ-UHFFFAOYSA-N
XLogP2.74
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 137297629) is 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(-c3nn[nH]n3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is PFTOGSFYRLAHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9/c18-7-5-10-1-3-11(4-2-10)26-14-12-6-8-19-15(12)20-9-13(14)21-17(26)16-22-24-25-23-16/h6,8-11H,1-5H2,(H,19,20)(H,22,23,24,25).
What are the key properties of 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 347.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 137297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).