(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

C18H17N5O4S — CID 2087881

IUPAC(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N5O4S/c1-12(17(24)20-13-4-3-5-15(10-13)23(25)26)28-18-21-19-11-22(18)14-6-8-16(27-2)9-7-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyRZFJZVMQKLLBHV-GFCCVEGCSA-N
MW399.43 g/mol
LogP3.30
Rot. Bonds7

About (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 2087881) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID2087881
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N5O4S/c1-12(17(24)20-13-4-3-5-15(10-13)23(25)26)28-18-21-19-11-22(18)14-6-8-16(27-2)9-7-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyRZFJZVMQKLLBHV-GFCCVEGCSA-N
XLogP3.30
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
CID 5027055
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2706362
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 4796609
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (CID 2087881) is (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is COc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is RZFJZVMQKLLBHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-12(17(24)20-13-4-3-5-15(10-13)23(25)26)28-18-21-19-11-22(18)14-6-8-16(27-2)9-7-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 399.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2087881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).