3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C18H12N5O2S- — CID 7258126

IUPAC3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnn[n-]2)cc1
InChIInChI=1S/C18H12N5O2S/c24-26(25)16-6-2-4-13-3-1-5-15(17(13)16)23(26)11-12-7-9-14(10-8-12)18-19-21-22-20-18/h1-10H,11H2/q-1
InChIKeyLTMPTZULWJQPJQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.36
Rot. Bonds3

About 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 7258126) has the molecular formula C18H12N5O2S- and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID7258126
Molecular FormulaC18H12N5O2S-
Molecular Weight362.39 g/mol
Exact Mass362.07
IUPAC Name3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnn[n-]2)cc1
InChIInChI=1S/C18H12N5O2S/c24-26(25)16-6-2-4-13-3-1-5-15(17(13)16)23(26)11-12-7-9-14(10-8-12)18-19-21-22-20-18/h1-10H,11H2/q-1
InChIKeyLTMPTZULWJQPJQ-UHFFFAOYSA-N
XLogP2.36
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 7258126) is 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnn[n-]2)cc1.
What is the InChIKey of 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is LTMPTZULWJQPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N5O2S/c24-26(25)16-6-2-4-13-3-1-5-15(17(13)16)23(26)11-12-7-9-14(10-8-12)18-19-21-22-20-18/h1-10H,11H2/q-1.
What are the key properties of 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 362.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 7258126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).