3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C17H13N5O2S — CID 10736649

IUPAC3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(ccn2Cc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C17H13N5O2S/c23-22(24)14-6-7-15-12(10-14)8-9-20(15)11-16-18-19-17(25)21(16)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,25)
InChIKeyWGGUOJANNOZXSK-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.84
Rot. Bonds4

About 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 10736649) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID10736649
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(ccn2Cc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C17H13N5O2S/c23-22(24)14-6-7-15-12(10-14)8-9-20(15)11-16-18-19-17(25)21(16)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,25)
InChIKeyWGGUOJANNOZXSK-UHFFFAOYSA-N
XLogP3.84
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-Nitro-indol-1-ylmethyl)-benzamidine
CID 44331823
3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methyleneamino]-1H-1,2,4-triazole-5-thione
CID 24795582
5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione
CID 90676122
1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide
CID 90676132
1-[(E)-1H-indol-3-ylmethyleneamino]-3-(4-nitrophenyl)thiourea
CID 136231103
5-(1H-indol-3-ylmethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3287082
3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 71654654
4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 71654655
4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 71654657
4-(4-chlorophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 139214182
4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 139214183
N,N-dimethyl-5-nitroindole-1-carbothioamide
CID 154722612

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 10736649) is 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc2c(ccn2Cc2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WGGUOJANNOZXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c23-22(24)14-6-7-15-12(10-14)8-9-20(15)11-16-18-19-17(25)21(16)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,25).
What are the key properties of 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 351.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10736649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).