N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide

C18H14FN5O4S — CID 2082380

IUPACN-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
SMILESCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H14FN5O4S/c1-23-16(11-5-7-13(19)8-6-11)21-22-18(23)29-10-15(25)20-17(26)12-3-2-4-14(9-12)24(27)28/h2-9H,10H2,1H3,(H,20,25,26)
InChIKeyMUGMKLSUGVUBBK-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.58
Rot. Bonds6

About N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide

N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide (PubChem CID 2082380) has the molecular formula C18H14FN5O4S and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
PubChem CID2082380
Molecular FormulaC18H14FN5O4S
Molecular Weight415.41 g/mol
Exact Mass415.08
IUPAC NameN-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
SMILESCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H14FN5O4S/c1-23-16(11-5-7-13(19)8-6-11)21-22-18(23)29-10-15(25)20-17(26)12-3-2-4-14(9-12)24(27)28/h2-9H,10H2,1H3,(H,20,25,26)
InChIKeyMUGMKLSUGVUBBK-UHFFFAOYSA-N
XLogP2.58
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.58
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 N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide (CID 2082380) is N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide is Cn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The InChIKey is MUGMKLSUGVUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4S/c1-23-16(11-5-7-13(19)8-6-11)21-22-18(23)29-10-15(25)20-17(26)12-3-2-4-14(9-12)24(27)28/h2-9H,10H2,1H3,(H,20,25,26).
What are the key properties of N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide has a molecular weight of 415.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide is sourced from PubChem (CID 2082380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).