N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide

C21H16FN5O3S — CID 52516691

IUPACN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H16FN5O3S/c22-16-8-6-14(7-9-16)20(18-5-2-10-31-18)24-19(28)12-26-13-23-21(25-26)15-3-1-4-17(11-15)27(29)30/h1-11,13,20H,12H2,(H,24,28)/t20-/m1/s1
InChIKeyNFJDVUOUCNDOGZ-HXUWFJFHSA-N
MW437.46 g/mol
LogP3.96
Rot. Bonds7

About N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide

N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 52516691) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID52516691
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC NameN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H16FN5O3S/c22-16-8-6-14(7-9-16)20(18-5-2-10-31-18)24-19(28)12-26-13-23-21(25-26)15-3-1-4-17(11-15)27(29)30/h1-11,13,20H,12H2,(H,24,28)/t20-/m1/s1
InChIKeyNFJDVUOUCNDOGZ-HXUWFJFHSA-N
XLogP3.96
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566593
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808919
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 43021955
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55394717
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52873689
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide (CID 52516691) is N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide is O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N[C@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is NFJDVUOUCNDOGZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c22-16-8-6-14(7-9-16)20(18-5-2-10-31-18)24-19(28)12-26-13-23-21(25-26)15-3-1-4-17(11-15)27(29)30/h1-11,13,20H,12H2,(H,24,28)/t20-/m1/s1.
What are the key properties of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 437.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 52516691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).