3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C18H15N5O2S — CID 6886931

IUPAC3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O2S/c1-13-8-10-15(11-9-13)17-20-21-18(26)22(17)19-12-4-6-14-5-2-3-7-16(14)23(24)25/h2-12H,1H3,(H,21,26)/b6-4+,19-12+
InChIKeyDHOLMHFYXLBMEV-RGRGLRPZSA-N
MW365.42 g/mol
LogP4.37
Rot. Bonds5

About 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6886931) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6886931
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O2S/c1-13-8-10-15(11-9-13)17-20-21-18(26)22(17)19-12-4-6-14-5-2-3-7-16(14)23(24)25/h2-12H,1H3,(H,21,26)/b6-4+,19-12+
InChIKeyDHOLMHFYXLBMEV-RGRGLRPZSA-N
XLogP4.37
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6886931) is 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DHOLMHFYXLBMEV-RGRGLRPZSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-13-8-10-15(11-9-13)17-20-21-18(26)22(17)19-12-4-6-14-5-2-3-7-16(14)23(24)25/h2-12H,1H3,(H,21,26)/b6-4+,19-12+.
What are the key properties of 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 365.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6886931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).