2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C21H24N6O3S — CID 1144449

IUPAC2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C
InChIInChI=1S/C21H24N6O3S/c1-13-8-9-16(27(29)30)10-17(13)23-19(28)12-31-21-25-24-18(26(21)4)11-22-20-14(2)6-5-7-15(20)3/h5-10,22H,11-12H2,1-4H3,(H,23,28)
InChIKeyWAPDTPUXKPBRHS-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.99
Rot. Bonds8

About 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 1144449) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID1144449
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C
InChIInChI=1S/C21H24N6O3S/c1-13-8-9-16(27(29)30)10-17(13)23-19(28)12-31-21-25-24-18(26(21)4)11-22-20-14(2)6-5-7-15(20)3/h5-10,22H,11-12H2,1-4H3,(H,23,28)
InChIKeyWAPDTPUXKPBRHS-UHFFFAOYSA-N
XLogP3.99
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-acetamide
CID 3142730
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587
N-(2-Ethyl-6-methyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648314
N-(2,6-Dimethyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651975
2-[4-Ethyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 865845
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
2-(5-{[(4-chlorophenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-(2-me thyl-5-nitrophenyl)acetamide
CID 1082140
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-(4-methylphenyl)-1,2,4-triazol-3-ylthio)acetamide
CID 1170268
N-(2-methyl-5-nitrophenyl)-2-[4-methyl-5-benzyl(1,2,4-triazol-3-ylthio)]acetam ide
CID 1206529
2-({5-[(benzylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(2-methyl-5-nitrophenyl)acetamide
CID 2200735

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 1144449) is 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C.
What is the InChIKey of 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is WAPDTPUXKPBRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13-8-9-16(27(29)30)10-17(13)23-19(28)12-31-21-25-24-18(26(21)4)11-22-20-14(2)6-5-7-15(20)3/h5-10,22H,11-12H2,1-4H3,(H,23,28).
What are the key properties of 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 440.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 1144449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).