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

C16H15N5O4S — CID 2706362

IUPAC(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O4S/c1-10(15(22)17-11-5-3-6-12(9-11)21(23)24)26-16-19-18-14(20(16)2)13-7-4-8-25-13/h3-10H,1-2H3,(H,17,22)/t10-/m0/s1
InChIKeyCQHRFKSFUKUWLM-JTQLQIEISA-N
MW373.39 g/mol
LogP3.10
Rot. Bonds6

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

(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 2706362) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID2706362
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O4S/c1-10(15(22)17-11-5-3-6-12(9-11)21(23)24)26-16-19-18-14(20(16)2)13-7-4-8-25-13/h3-10H,1-2H3,(H,17,22)/t10-/m0/s1
InChIKeyCQHRFKSFUKUWLM-JTQLQIEISA-N
XLogP3.10
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.10
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)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 41048366
(2R)-N-(3-acetylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815927
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7816708
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
(2R)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1304361
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
(2S)-N-(2,6-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889242
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (CID 2706362) is (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is CQHRFKSFUKUWLM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-10(15(22)17-11-5-3-6-12(9-11)21(23)24)26-16-19-18-14(20(16)2)13-7-4-8-25-13/h3-10H,1-2H3,(H,17,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 373.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).