2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C16H21N5O3S — CID 10361348

IUPAC2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCCCc1nnc(SCC(=O)NC)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N5O3S/c1-3-4-5-14-18-19-16(25-11-15(22)17-2)20(14)10-12-6-8-13(9-7-12)21(23)24/h6-9H,3-5,10-11H2,1-2H3,(H,17,22)
InChIKeyKKHYVIGYIZITLK-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.42
Rot. Bonds9

About 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 10361348) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID10361348
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCCCc1nnc(SCC(=O)NC)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N5O3S/c1-3-4-5-14-18-19-16(25-11-15(22)17-2)20(14)10-12-6-8-13(9-7-12)21(23)24/h6-9H,3-5,10-11H2,1-2H3,(H,17,22)
InChIKeyKKHYVIGYIZITLK-UHFFFAOYSA-N
XLogP2.42
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10409437
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10470521
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2205368
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3142472
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 28563473
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164

Frequently Asked Questions

What is the IUPAC name of 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 10361348) is 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCCCc1nnc(SCC(=O)NC)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is KKHYVIGYIZITLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-3-4-5-14-18-19-16(25-11-15(22)17-2)20(14)10-12-6-8-13(9-7-12)21(23)24/h6-9H,3-5,10-11H2,1-2H3,(H,17,22).
What are the key properties of 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 363.44 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 10361348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).