5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

C8H10N10 — CID 139181549

IUPAC5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SMILESc1c[n+](Cc2nnn[n-]2)cn1CCc1nn[nH]n1
InChIInChI=1S/C8H10N10/c1(7-9-13-14-10-7)2-17-3-4-18(6-17)5-8-11-15-16-12-8/h3-4,6H,1-2,5H2,(H-,9,10,11,12,13,14,15,16)
InChIKeyPLGIMUJPOICKAH-UHFFFAOYSA-N
MW246.24 g/mol
LogP-2.28
Rot. Bonds5

About 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene (PubChem CID 139181549) has the molecular formula C8H10N10 and a molecular weight of 246.24 g/mol. Its IUPAC name is 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Name5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
PubChem CID139181549
Molecular FormulaC8H10N10
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SMILESc1c[n+](Cc2nnn[n-]2)cn1CCc1nn[nH]n1
InChIInChI=1S/C8H10N10/c1(7-9-13-14-10-7)2-17-3-4-18(6-17)5-8-11-15-16-12-8/h3-4,6H,1-2,5H2,(H-,9,10,11,12,13,14,15,16)
InChIKeyPLGIMUJPOICKAH-UHFFFAOYSA-N
XLogP-2.28
TPSA116.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene (CID 139181549) is 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene is c1c[n+](Cc2nnn[n-]2)cn1CCc1nn[nH]n1.
What is the InChIKey of 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is PLGIMUJPOICKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N10/c1(7-9-13-14-10-7)2-17-3-4-18(6-17)5-8-11-15-16-12-8/h3-4,6H,1-2,5H2,(H-,9,10,11,12,13,14,15,16).
What are the key properties of 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 246.24 g/mol, XLogP of -2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(2H-tetrazol-5-yl)ethyl]imidazol-1-ium-1-yl]methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 139181549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).