2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C18H14F3N5O4S — CID 4544020

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O4S/c1-30-13-5-2-11(3-6-13)25-10-22-24-17(25)31-9-16(27)23-15-7-4-12(26(28)29)8-14(15)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,27)
InChIKeySNOHAXJANXIKPT-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.93
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4544020) has the molecular formula C18H14F3N5O4S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID4544020
Molecular FormulaC18H14F3N5O4S
Molecular Weight453.40 g/mol
Exact Mass453.07
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O4S/c1-30-13-5-2-11(3-6-13)25-10-22-24-17(25)31-9-16(27)23-15-7-4-12(26(28)29)8-14(15)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,27)
InChIKeySNOHAXJANXIKPT-UHFFFAOYSA-N
XLogP3.93
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 4544020) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SNOHAXJANXIKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4S/c1-30-13-5-2-11(3-6-13)25-10-22-24-17(25)31-9-16(27)23-15-7-4-12(26(28)29)8-14(15)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 453.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4544020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).