(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H17N5O4S — CID 2661086

IUPAC(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nncn1-c1ccccc1
InChIInChI=1S/C18H17N5O4S/c1-12(28-18-21-19-11-22(18)13-6-4-3-5-7-13)17(24)20-15-10-14(23(25)26)8-9-16(15)27-2/h3-12H,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeySIRNCEAQZSEFJV-LBPRGKRZSA-N
MW399.43 g/mol
LogP3.30
Rot. Bonds7

About (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2661086) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2661086
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nncn1-c1ccccc1
InChIInChI=1S/C18H17N5O4S/c1-12(28-18-21-19-11-22(18)13-6-4-3-5-7-13)17(24)20-15-10-14(23(25)26)8-9-16(15)27-2/h3-12H,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeySIRNCEAQZSEFJV-LBPRGKRZSA-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

N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2S)-N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2663307
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2087881
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2661086) is (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nncn1-c1ccccc1.
What is the InChIKey of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SIRNCEAQZSEFJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-12(28-18-21-19-11-22(18)13-6-4-3-5-7-13)17(24)20-15-10-14(23(25)26)8-9-16(15)27-2/h3-12H,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]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 (2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2661086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).