(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide

C21H23N5O4S — CID 1079495

IUPAC(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1OC
InChIInChI=1S/C21H23N5O4S/c1-5-25-19(16-8-6-7-9-18(16)30-4)23-24-21(25)31-14(3)20(27)22-17-12-15(26(28)29)11-10-13(17)2/h6-12,14H,5H2,1-4H3,(H,22,27)/t14-/m1/s1
InChIKeyCBENJFKOORJBQM-CQSZACIVSA-N
MW441.51 g/mol
LogP4.31
Rot. Bonds8

About (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide

(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 1079495) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID1079495
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1OC
InChIInChI=1S/C21H23N5O4S/c1-5-25-19(16-8-6-7-9-18(16)30-4)23-24-21(25)31-14(3)20(27)22-17-12-15(26(28)29)11-10-13(17)2/h6-12,14H,5H2,1-4H3,(H,22,27)/t14-/m1/s1
InChIKeyCBENJFKOORJBQM-CQSZACIVSA-N
XLogP4.31
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.31
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

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622323
(2R)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2519910
N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3135219
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 4963473
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586072
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7625528
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3926139
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7651687
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18078030
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 78763360
(2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2377010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide (CID 1079495) is (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide is CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1OC.
What is the InChIKey of (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is CBENJFKOORJBQM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-5-25-19(16-8-6-7-9-18(16)30-4)23-24-21(25)31-14(3)20(27)22-17-12-15(26(28)29)11-10-13(17)2/h6-12,14H,5H2,1-4H3,(H,22,27)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide?
(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 441.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 1079495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).