3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C15H17N5S — CID 135733387

IUPAC3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C15H17N5S/c1-15(2,3)13-18-19-14(21)20(13)17-9-10-8-16-12-7-5-4-6-11(10)12/h4-9,16H,1-3H3,(H,19,21)/b17-9+
InChIKeyQJFJTCCTZCOMSR-RQZCQDPDSA-N
MW299.40 g/mol
LogP3.60
Rot. Bonds2

About 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135733387) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135733387
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C15H17N5S/c1-15(2,3)13-18-19-14(21)20(13)17-9-10-8-16-12-7-5-4-6-11(10)12/h4-9,16H,1-3H3,(H,19,21)/b17-9+
InChIKeyQJFJTCCTZCOMSR-RQZCQDPDSA-N
XLogP3.60
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822
4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione
CID 138513901
3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729481
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1H-indol-3-yl)methanimine
CID 135558233
3-(3-ethoxyphenyl)-4-(1H-indol-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 3852870
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776609
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411946
3-tert-butyl-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411766

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 135733387) is 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QJFJTCCTZCOMSR-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N5S/c1-15(2,3)13-18-19-14(21)20(13)17-9-10-8-16-12-7-5-4-6-11(10)12/h4-9,16H,1-3H3,(H,19,21)/b17-9+.
What are the key properties of 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 299.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135733387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).