N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide

C21H16FN5O3S2 — CID 60533844

IUPACN-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCn1cnnc1Sc1ccc(C(=O)N(Cc2cccs2)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16FN5O3S2/c1-25-13-23-24-21(25)32-19-9-4-14(11-18(19)27(29)30)20(28)26(12-17-3-2-10-31-17)16-7-5-15(22)6-8-16/h2-11,13H,12H2,1H3
InChIKeyCZSZRALTQUWCQV-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.92
Rot. Bonds7

About N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide

N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 60533844) has the molecular formula C21H16FN5O3S2 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID60533844
Molecular FormulaC21H16FN5O3S2
Molecular Weight469.52 g/mol
Exact Mass469.07
IUPAC NameN-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCn1cnnc1Sc1ccc(C(=O)N(Cc2cccs2)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16FN5O3S2/c1-25-13-23-24-21(25)32-19-9-4-14(11-18(19)27(29)30)20(28)26(12-17-3-2-10-31-17)16-7-5-15(22)6-8-16/h2-11,13H,12H2,1H3
InChIKeyCZSZRALTQUWCQV-UHFFFAOYSA-N
XLogP4.92
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389320
N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38273318
N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 60559724
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide
CID 60533765
4-fluoro-N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)benzamide
CID 17012063
N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
CID 51166166
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 55614103
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 60533844) is N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is Cn1cnnc1Sc1ccc(C(=O)N(Cc2cccs2)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is CZSZRALTQUWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S2/c1-25-13-23-24-21(25)32-19-9-4-14(11-18(19)27(29)30)20(28)26(12-17-3-2-10-31-17)16-7-5-15(22)6-8-16/h2-11,13H,12H2,1H3.
What are the key properties of N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 469.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 60533844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).