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

C20H16FN5O4S — CID 2085904

IUPACN-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F
InChIInChI=1S/C20H16FN5O4S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)31-12-17(27)22-19(28)13-6-5-7-14(11-13)26(29)30/h2-9,11H,1,10,12H2,(H,22,27,28)
InChIKeyVUAHKPTVCDROAO-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.23
Rot. Bonds8

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

N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide (PubChem CID 2085904) has the molecular formula C20H16FN5O4S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
PubChem CID2085904
Molecular FormulaC20H16FN5O4S
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F
InChIInChI=1S/C20H16FN5O4S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)31-12-17(27)22-19(28)13-6-5-7-14(11-13)26(29)30/h2-9,11H,1,10,12H2,(H,22,27,28)
InChIKeyVUAHKPTVCDROAO-UHFFFAOYSA-N
XLogP3.23
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
N-[3-(5-Cyclopropylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2-fluoro-benzamide
CID 1837474
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2448744
N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2460195
N-[2-(4-allyl-5-{[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 135410582
4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 155551349
2-fluoro-N-[3-(4-methyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 661319
2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1332846

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide (CID 2085904) is N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide is C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F.
What is the InChIKey of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The InChIKey is VUAHKPTVCDROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)31-12-17(27)22-19(28)13-6-5-7-14(11-13)26(29)30/h2-9,11H,1,10,12H2,(H,22,27,28).
What are the key properties of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide has a molecular weight of 441.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide is sourced from PubChem (CID 2085904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).