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

C19H20N6O3S — CID 56562552

IUPAC4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
SMILESCCn1c(CCNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C19H20N6O3S/c1-2-24-17(22-23-19(24)29)10-11-20-18(26)13-8-9-15(16(12-13)25(27)28)21-14-6-4-3-5-7-14/h3-9,12,21H,2,10-11H2,1H3,(H,20,26)(H,23,29)
InChIKeyYRVGKHQDADBGAK-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.58
Rot. Bonds8

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

4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide (PubChem CID 56562552) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
PubChem CID56562552
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
SMILESCCn1c(CCNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C19H20N6O3S/c1-2-24-17(22-23-19(24)29)10-11-20-18(26)13-8-9-15(16(12-13)25(27)28)21-14-6-4-3-5-7-14/h3-9,12,21H,2,10-11H2,1H3,(H,20,26)(H,23,29)
InChIKeyYRVGKHQDADBGAK-UHFFFAOYSA-N
XLogP3.58
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.58
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

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CID 36749772
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-anilino-N-methyl-3-nitrobenzamide
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4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56543879
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
CID 18275518
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide (CID 56562552) is 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide is CCn1c(CCNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide?
The InChIKey is YRVGKHQDADBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-2-24-17(22-23-19(24)29)10-11-20-18(26)13-8-9-15(16(12-13)25(27)28)21-14-6-4-3-5-7-14/h3-9,12,21H,2,10-11H2,1H3,(H,20,26)(H,23,29).
What are the key properties of 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide?
4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide has a molecular weight of 412.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 56562552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).