2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C18H18N6O3S — CID 3131967

IUPAC2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1cccc(NCc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n[nH]2)c1
InChIInChI=1S/C18H18N6O3S/c1-12-3-2-4-14(9-12)19-10-16-21-18(23-22-16)28-11-17(25)20-13-5-7-15(8-6-13)24(26)27/h2-9,19H,10-11H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyOKIPUCLABUCSPD-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.36
Rot. Bonds8

About 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3131967) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID3131967
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1cccc(NCc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n[nH]2)c1
InChIInChI=1S/C18H18N6O3S/c1-12-3-2-4-14(9-12)19-10-16-21-18(23-22-16)28-11-17(25)20-13-5-7-15(8-6-13)24(26)27/h2-9,19H,10-11H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyOKIPUCLABUCSPD-UHFFFAOYSA-N
XLogP3.36
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.36
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'}

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Related Compounds

N-(4-methoxyphenyl)-2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132761
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
N-(3-methylphenyl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 699030
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378691
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
ethyl 5-acetyl-4-methyl-2-[[2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3165820
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3131967) is 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1cccc(NCc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n[nH]2)c1.
What is the InChIKey of 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is OKIPUCLABUCSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-12-3-2-4-14(9-12)19-10-16-21-18(23-22-16)28-11-17(25)20-13-5-7-15(8-6-13)24(26)27/h2-9,19H,10-11H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 398.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3131967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).