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

C24H22N6O3S — CID 1132459

IUPAC(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H22N6O3S/c1-15-6-9-19(10-7-15)29-22(18-5-4-12-25-14-18)27-28-24(29)34-17(3)23(31)26-21-13-20(30(32)33)11-8-16(21)2/h4-14,17H,1-3H3,(H,26,31)/t17-/m1/s1
InChIKeyHZIGZKQYZMZVKG-QGZVFWFLSA-N
MW474.55 g/mol
LogP4.97
Rot. Bonds7

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

(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 1132459) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID1132459
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H22N6O3S/c1-15-6-9-19(10-7-15)29-22(18-5-4-12-25-14-18)27-28-24(29)34-17(3)23(31)26-21-13-20(30(32)33)11-8-16(21)2/h4-14,17H,1-3H3,(H,26,31)/t17-/m1/s1
InChIKeyHZIGZKQYZMZVKG-QGZVFWFLSA-N
XLogP4.97
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.97
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-(2-methyl-5-nitrophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1206437
N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3135219
N-(2,5-dimethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418886
N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785100
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
(2R)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 1076948
(2S)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 1076949
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3140148
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51698473
(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9408168

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 1132459) is (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)nnc2-c2cccnc2)cc1.
What is the InChIKey of (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HZIGZKQYZMZVKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-15-6-9-19(10-7-15)29-22(18-5-4-12-25-14-18)27-28-24(29)34-17(3)23(31)26-21-13-20(30(32)33)11-8-16(21)2/h4-14,17H,1-3H3,(H,26,31)/t17-/m1/s1.
What are the key properties of (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 474.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 1132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).