N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H21F3N6O3S — CID 4139202

IUPACN-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C17H21F3N6O3S/c1-10(2)15-23-16(25-24-15)30-9-14(27)22-7-3-6-21-12-5-4-11(17(18,19)20)8-13(12)26(28)29/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyGWAZPTWKJSFCNV-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.57
Rot. Bonds10

About N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4139202) has the molecular formula C17H21F3N6O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4139202
Molecular FormulaC17H21F3N6O3S
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC NameN-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C17H21F3N6O3S/c1-10(2)15-23-16(25-24-15)30-9-14(27)22-7-3-6-21-12-5-4-11(17(18,19)20)8-13(12)26(28)29/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyGWAZPTWKJSFCNV-UHFFFAOYSA-N
XLogP3.57
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4139202) is N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GWAZPTWKJSFCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O3S/c1-10(2)15-23-16(25-24-15)30-9-14(27)22-7-3-6-21-12-5-4-11(17(18,19)20)8-13(12)26(28)29/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 446.46 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4139202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).