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

C18H14N6OS3 — CID 45271402

IUPAC3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCc1cccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c1
InChIInChI=1S/C18H14N6OS3/c1-11-3-2-4-12(9-11)27-13-5-6-14(28-18-20-10-21-24-18)22-15(13)16(25)23-17-19-7-8-26-17/h2-10H,1H3,(H,19,23,25)(H,20,21,24)
InChIKeyMFKQBDAVNUYGAW-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.52
Rot. Bonds6

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

3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (PubChem CID 45271402) has the molecular formula C18H14N6OS3 and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
PubChem CID45271402
Molecular FormulaC18H14N6OS3
Molecular Weight426.55 g/mol
Exact Mass426.04
IUPAC Name3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCc1cccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c1
InChIInChI=1S/C18H14N6OS3/c1-11-3-2-4-12(9-11)27-13-5-6-14(28-18-20-10-21-24-18)22-15(13)16(25)23-17-19-7-8-26-17/h2-10H,1H3,(H,19,23,25)(H,20,21,24)
InChIKeyMFKQBDAVNUYGAW-UHFFFAOYSA-N
XLogP4.52
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The IUPAC name of 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (CID 45271402) is 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The canonical SMILES for 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is Cc1cccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The InChIKey is MFKQBDAVNUYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS3/c1-11-3-2-4-12(9-11)27-13-5-6-14(28-18-20-10-21-24-18)22-15(13)16(25)23-17-19-7-8-26-17/h2-10H,1H3,(H,19,23,25)(H,20,21,24).
What are the key properties of 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 45271402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).