3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine

C19H16FN7O3S — CID 25487898

IUPAC3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESC[C@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H16FN7O3S/c1-11(17-23-24-18(30-17)12-6-8-14(9-7-12)27(28)29)31-19-25-22-16(26(19)21)10-13-4-2-3-5-15(13)20/h2-9,11H,10,21H2,1H3/t11-/m0/s1
InChIKeyCPGFQAIFRFQKPW-NSHDSACASA-N
MW441.45 g/mol
LogP3.53
Rot. Bonds7

About 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine

3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 25487898) has the molecular formula C19H16FN7O3S and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID25487898
Molecular FormulaC19H16FN7O3S
Molecular Weight441.45 g/mol
Exact Mass441.10
IUPAC Name3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESC[C@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H16FN7O3S/c1-11(17-23-24-18(30-17)12-6-8-14(9-7-12)27(28)29)31-19-25-22-16(26(19)21)10-13-4-2-3-5-15(13)20/h2-9,11H,10,21H2,1H3/t11-/m0/s1
InChIKeyCPGFQAIFRFQKPW-NSHDSACASA-N
XLogP3.53
TPSA138.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 40813383
2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 45355310
2-[(1S)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 41104276
3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8914075
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 40633514
2-[(1R)-1-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8988381
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 18776603
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine (CID 25487898) is 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine is C[C@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is CPGFQAIFRFQKPW-NSHDSACASA-N. The full InChI is InChI=1S/C19H16FN7O3S/c1-11(17-23-24-18(30-17)12-6-8-14(9-7-12)27(28)29)31-19-25-22-16(26(19)21)10-13-4-2-3-5-15(13)20/h2-9,11H,10,21H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 441.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 25487898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).