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

C17H17N5S — CID 6859367

IUPAC4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5S/c1-12(2)14-8-6-13(7-9-14)11-19-22-16(20-21-17(22)23)15-5-3-4-10-18-15/h3-12H,1-2H3,(H,21,23)/b19-11+
InChIKeyDPVPIXBMDNZJAR-YBFXNURJSA-N
MW323.43 g/mol
LogP4.01
Rot. Bonds4

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

4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6859367) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6859367
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5S/c1-12(2)14-8-6-13(7-9-14)11-19-22-16(20-21-17(22)23)15-5-3-4-10-18-15/h3-12H,1-2H3,(H,21,23)/b19-11+
InChIKeyDPVPIXBMDNZJAR-YBFXNURJSA-N
XLogP4.01
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(4-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859082
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 668593
4-[(Z)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 5390494
3-(2-bromophenyl)-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7935884
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879778
4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929800
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8864793
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 950761
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 136736818
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 6859367) is 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DPVPIXBMDNZJAR-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17N5S/c1-12(2)14-8-6-13(7-9-14)11-19-22-16(20-21-17(22)23)15-5-3-4-10-18-15/h3-12H,1-2H3,(H,21,23)/b19-11+.
What are the key properties of 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 323.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).