(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H21N5O3S — CID 7352393

IUPAC(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)[C@H](Sc2nncn2C(C)C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O3S/c1-13(2)24-12-21-23-20(24)29-18(15-7-5-4-6-8-15)19(26)22-16-10-9-14(3)11-17(16)25(27)28/h4-13,18H,1-3H3,(H,22,26)/t18-/m1/s1
InChIKeyIZYSZFNAEIHUNR-GOSISDBHSA-N
MW411.49 g/mol
LogP4.55
Rot. Bonds7

About (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7352393) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7352393
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)[C@H](Sc2nncn2C(C)C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O3S/c1-13(2)24-12-21-23-20(24)29-18(15-7-5-4-6-8-15)19(26)22-16-10-9-14(3)11-17(16)25(27)28/h4-13,18H,1-3H3,(H,22,26)/t18-/m1/s1
InChIKeyIZYSZFNAEIHUNR-GOSISDBHSA-N
XLogP4.55
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 7365292
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55485114
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 7760120
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 16960159
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46509565
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 40804688
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717
2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
CID 122120328
(2R)-N-(4-methyl-2-nitrophenyl)-2-[[(2S)-pentan-2-yl]amino]-2-phenylacetamide
CID 8894248

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7352393) is (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)[C@H](Sc2nncn2C(C)C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IZYSZFNAEIHUNR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13(2)24-12-21-23-20(24)29-18(15-7-5-4-6-8-15)19(26)22-16-10-9-14(3)11-17(16)25(27)28/h4-13,18H,1-3H3,(H,22,26)/t18-/m1/s1.
What are the key properties of (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7352393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).