[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium

C18H14N9OS3+ — CID 142939847

IUPAC[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium
SMILESCc1nsc([NH2+]C(=O)c2nc(Sc3ncn[nH]3)ccc2Sc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C18H13N9OS3/c1-9-22-18(31-27-9)24-16(28)15-13(4-5-14(23-15)30-17-19-8-21-26-17)29-11-2-3-12-10(6-11)7-20-25-12/h2-8H,1H3,(H,20,25)(H,19,21,26)(H,22,24,27,28)/p+1
InChIKeyXEBDXTGAWUVUIK-UHFFFAOYSA-O
MW468.57 g/mol
LogP2.57
Rot. Bonds6

About [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium

[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium (PubChem CID 142939847) has the molecular formula C18H14N9OS3+ and a molecular weight of 468.57 g/mol. Its IUPAC name is [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium.

Molecular Properties

Compound Name[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium
PubChem CID142939847
Molecular FormulaC18H14N9OS3+
Molecular Weight468.57 g/mol
Exact Mass468.05
IUPAC Name[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium
SMILESCc1nsc([NH2+]C(=O)c2nc(Sc3ncn[nH]3)ccc2Sc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C18H13N9OS3/c1-9-22-18(31-27-9)24-16(28)15-13(4-5-14(23-15)30-17-19-8-21-26-17)29-11-2-3-12-10(6-11)7-20-25-12/h2-8H,1H3,(H,20,25)(H,19,21,26)(H,22,24,27,28)/p+1
InChIKeyXEBDXTGAWUVUIK-UHFFFAOYSA-O
XLogP2.57
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium?
The IUPAC name of [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium (CID 142939847) is [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium.
What is the SMILES notation for [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium?
The canonical SMILES for [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium is Cc1nsc([NH2+]C(=O)c2nc(Sc3ncn[nH]3)ccc2Sc2ccc3[nH]ncc3c2)n1.
What is the InChIKey of [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium?
The InChIKey is XEBDXTGAWUVUIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N9OS3/c1-9-22-18(31-27-9)24-16(28)15-13(4-5-14(23-15)30-17-19-8-21-26-17)29-11-2-3-12-10(6-11)7-20-25-12/h2-8H,1H3,(H,20,25)(H,19,21,26)(H,22,24,27,28)/p+1.
What are the key properties of [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium?
[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium has a molecular weight of 468.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium is sourced from PubChem (CID 142939847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).