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

C17H16N6O3S — CID 7895190

IUPAC(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O3S/c1-11(16(24)19-13-5-3-4-6-14(13)23(25)26)27-17-21-20-15(22(17)2)12-7-9-18-10-8-12/h3-11H,1-2H3,(H,19,24)/t11-/m1/s1
InChIKeyYIYKPSKOTUIZNS-LLVKDONJSA-N
MW384.42 g/mol
LogP2.90
Rot. Bonds6

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

(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 7895190) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID7895190
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O3S/c1-11(16(24)19-13-5-3-4-6-14(13)23(25)26)27-17-21-20-15(22(17)2)12-7-9-18-10-8-12/h3-11H,1-2H3,(H,19,24)/t11-/m1/s1
InChIKeyYIYKPSKOTUIZNS-LLVKDONJSA-N
XLogP2.90
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.90
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'}

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

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Launch Full Analysis

Related Compounds

(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2649982
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895179
(2S)-N-(4-acetamidophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7894944
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7895210
(2S)-N-carbamoyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2090903
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2388281
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031
(2R)-N-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895169
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7895156
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 60598295
(2S)-N-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41074819

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (CID 7895190) is (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is YIYKPSKOTUIZNS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11(16(24)19-13-5-3-4-6-14(13)23(25)26)27-17-21-20-15(22(17)2)12-7-9-18-10-8-12/h3-11H,1-2H3,(H,19,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 384.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7895190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).