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

C15H20N6O3S — CID 35975970

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(C)(C)C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N6O3S/c1-9-5-6-10(11(7-9)21(23)24)17-12(22)8-25-14-19-18-13(20(14)16)15(2,3)4/h5-7H,8,16H2,1-4H3,(H,17,22)
InChIKeyVCDYZDQTMYWDOC-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.24
Rot. Bonds5

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

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 35975970) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID35975970
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(C)(C)C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N6O3S/c1-9-5-6-10(11(7-9)21(23)24)17-12(22)8-25-14-19-18-13(20(14)16)15(2,3)4/h5-7H,8,16H2,1-4H3,(H,17,22)
InChIKeyVCDYZDQTMYWDOC-UHFFFAOYSA-N
XLogP2.24
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.24
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-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 35975991
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7876516
N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35772389
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 4840660
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7876445
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 27045960
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16961429
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 36748933
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 35975970) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(C(C)(C)C)n2N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is VCDYZDQTMYWDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S/c1-9-5-6-10(11(7-9)21(23)24)17-12(22)8-25-14-19-18-13(20(14)16)15(2,3)4/h5-7H,8,16H2,1-4H3,(H,17,22).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 364.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 35975970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).