4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione

C17H18N6S — CID 138513901

IUPAC4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione
SMILESC/C=C(\C=C/NC)c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H18N6S/c1-3-12(8-9-18-2)16-21-22-17(24)23(16)20-11-13-10-19-15-7-5-4-6-14(13)15/h3-11,18-19H,1-2H3,(H,22,24)/b9-8-,12-3+,20-11+
InChIKeyMMSFBBHCIWWDRY-RKYUNKHNSA-N
MW338.44 g/mol
LogP3.44
Rot. Bonds5

About 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione

4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 138513901) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID138513901
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione
SMILESC/C=C(\C=C/NC)c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H18N6S/c1-3-12(8-9-18-2)16-21-22-17(24)23(16)20-11-13-10-19-15-7-5-4-6-14(13)15/h3-11,18-19H,1-2H3,(H,22,24)/b9-8-,12-3+,20-11+
InChIKeyMMSFBBHCIWWDRY-RKYUNKHNSA-N
XLogP3.44
TPSA73.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733387
3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729481
3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
3-(3-ethoxyphenyl)-4-(1H-indol-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 3852870
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1H-indol-3-yl)methanimine
CID 135558233
4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776609
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-methyloxamide
CID 135814043
3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 136736946
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
3-(1H-indol-3-ylmethylideneamino)-N,4-dimethyl-1,3-thiazol-2-imine
CID 135676704
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 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) is 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione is C/C=C(\C=C/NC)c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MMSFBBHCIWWDRY-RKYUNKHNSA-N. The full InChI is InChI=1S/C17H18N6S/c1-3-12(8-9-18-2)16-21-22-17(24)23(16)20-11-13-10-19-15-7-5-4-6-14(13)15/h3-11,18-19H,1-2H3,(H,22,24)/b9-8-,12-3+,20-11+.
What are the key properties of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione?
4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 338.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 138513901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).