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

C17H23N5O4S — CID 8957888

IUPAC(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCCn1cnnc1S[C@H](C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O4S/c1-4-5-6-9-21-11-18-20-17(21)27-12(2)16(23)19-14-8-7-13(26-3)10-15(14)22(24)25/h7-8,10-12H,4-6,9H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyHWEDKGIQYUVODO-GFCCVEGCSA-N
MW393.47 g/mol
LogP3.50
Rot. Bonds10

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

(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8957888) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8957888
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCCn1cnnc1S[C@H](C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O4S/c1-4-5-6-9-21-11-18-20-17(21)27-12(2)16(23)19-14-8-7-13(26-3)10-15(14)22(24)25/h7-8,10-12H,4-6,9H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyHWEDKGIQYUVODO-GFCCVEGCSA-N
XLogP3.50
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935663
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 31613825
2-(aminomethyl)-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 65225157
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957969
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235611
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 28947113
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55516823
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8957888) is (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCCCn1cnnc1S[C@H](C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HWEDKGIQYUVODO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-4-5-6-9-21-11-18-20-17(21)27-12(2)16(23)19-14-8-7-13(26-3)10-15(14)22(24)25/h7-8,10-12H,4-6,9H2,1-3H3,(H,19,23)/t12-/m1/s1.
What are the key properties of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 393.47 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8957888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).