3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide

C17H12N6OS3 — CID 10454363

IUPAC3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESO=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccccc1
InChIInChI=1S/C17H12N6OS3/c24-15(22-16-18-8-9-25-16)14-12(26-11-4-2-1-3-5-11)6-7-13(21-14)27-17-19-10-20-23-17/h1-10H,(H,18,22,24)(H,19,20,23)
InChIKeyURQJILNFIPQTRX-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.21
Rot. Bonds6

About 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide

3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (PubChem CID 10454363) has the molecular formula C17H12N6OS3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
PubChem CID10454363
Molecular FormulaC17H12N6OS3
Molecular Weight412.53 g/mol
Exact Mass412.02
IUPAC Name3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESO=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccccc1
InChIInChI=1S/C17H12N6OS3/c24-15(22-16-18-8-9-25-16)14-12(26-11-4-2-1-3-5-11)6-7-13(21-14)27-17-19-10-20-23-17/h1-10H,(H,18,22,24)(H,19,20,23)
InChIKeyURQJILNFIPQTRX-UHFFFAOYSA-N
XLogP4.21
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The IUPAC name of 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (CID 10454363) is 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The canonical SMILES for 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is O=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The InChIKey is URQJILNFIPQTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS3/c24-15(22-16-18-8-9-25-16)14-12(26-11-4-2-1-3-5-11)6-7-13(21-14)27-17-19-10-20-23-17/h1-10H,(H,18,22,24)(H,19,20,23).
What are the key properties of 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 10454363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).