4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C13H11N5S2 — CID 6858881

IUPAC4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1/C=N/n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C13H11N5S2/c1-9-4-6-20-11(9)8-15-18-12(16-17-13(18)19)10-3-2-5-14-7-10/h2-8H,1H3,(H,17,19)/b15-8+
InChIKeyXNQJGKWANIEKOV-OVCLIPMQSA-N
MW301.40 g/mol
LogP3.25
Rot. Bonds3

About 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6858881) has the molecular formula C13H11N5S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID6858881
Molecular FormulaC13H11N5S2
Molecular Weight301.40 g/mol
Exact Mass301.05
IUPAC Name4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1/C=N/n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C13H11N5S2/c1-9-4-6-20-11(9)8-15-18-12(16-17-13(18)19)10-3-2-5-14-7-10/h2-8H,1H3,(H,17,19)/b15-8+
InChIKeyXNQJGKWANIEKOV-OVCLIPMQSA-N
XLogP3.25
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 6858881) is 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Cc1ccsc1/C=N/n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XNQJGKWANIEKOV-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H11N5S2/c1-9-4-6-20-11(9)8-15-18-12(16-17-13(18)19)10-3-2-5-14-7-10/h2-8H,1H3,(H,17,19)/b15-8+.
What are the key properties of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 301.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).