2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide

C18H15ClF2N6O4S — CID 42974389

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClF2N6O4S/c1-9(16(28)23-14-7-4-11(27(29)30)8-13(14)19)32-18-25-24-15(26(18)22)10-2-5-12(6-3-10)31-17(20)21/h2-9,17H,22H2,1H3,(H,23,28)
InChIKeyOUSFAAMSOUXDJV-UHFFFAOYSA-N
MW484.87 g/mol
LogP3.94
Rot. Bonds8

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide (PubChem CID 42974389) has the molecular formula C18H15ClF2N6O4S and a molecular weight of 484.87 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
PubChem CID42974389
Molecular FormulaC18H15ClF2N6O4S
Molecular Weight484.87 g/mol
Exact Mass484.05
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClF2N6O4S/c1-9(16(28)23-14-7-4-11(27(29)30)8-13(14)19)32-18-25-24-15(26(18)22)10-2-5-12(6-3-10)31-17(20)21/h2-9,17H,22H2,1H3,(H,23,28)
InChIKeyOUSFAAMSOUXDJV-UHFFFAOYSA-N
XLogP3.94
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55421037
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46530001
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46621445
N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43029913
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 41259170
N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974258
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9117422
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049
(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 26168603
N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3988791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide (CID 42974389) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide is CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide?
The InChIKey is OUSFAAMSOUXDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N6O4S/c1-9(16(28)23-14-7-4-11(27(29)30)8-13(14)19)32-18-25-24-15(26(18)22)10-2-5-12(6-3-10)31-17(20)21/h2-9,17H,22H2,1H3,(H,23,28).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide has a molecular weight of 484.87 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide is sourced from PubChem (CID 42974389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).