4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

C19H18N6O3S — CID 56537602

IUPAC4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O3S/c26-18(20-11-17-22-23-19(29)24(17)14-7-8-14)12-6-9-15(16(10-12)25(27)28)21-13-4-2-1-3-5-13/h1-6,9-10,14,21H,7-8,11H2,(H,20,26)(H,23,29)
InChIKeyQTUMCENWBIYLCW-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.86
Rot. Bonds7

About 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 56537602) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID56537602
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O3S/c26-18(20-11-17-22-23-19(29)24(17)14-7-8-14)12-6-9-15(16(10-12)25(27)28)21-13-4-2-1-3-5-13/h1-6,9-10,14,21H,7-8,11H2,(H,20,26)(H,23,29)
InChIKeyQTUMCENWBIYLCW-UHFFFAOYSA-N
XLogP3.86
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
CID 56562552
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021146
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide
CID 51938907

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (CID 56537602) is 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is QTUMCENWBIYLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c26-18(20-11-17-22-23-19(29)24(17)14-7-8-14)12-6-9-15(16(10-12)25(27)28)21-13-4-2-1-3-5-13/h1-6,9-10,14,21H,7-8,11H2,(H,20,26)(H,23,29).
What are the key properties of 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 410.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 56537602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).