2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide

C18H17N5O3S2 — CID 60598265

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3S2/c1-11(17(24)19-12-4-2-5-14(10-12)23(25)26)28-18-21-20-16(15-6-3-9-27-15)22(18)13-7-8-13/h2-6,9-11,13H,7-8H2,1H3,(H,19,24)
InChIKeyZIALUZBNSLCOCW-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.37
Rot. Bonds7

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 60598265) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID60598265
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3S2/c1-11(17(24)19-12-4-2-5-14(10-12)23(25)26)28-18-21-20-16(15-6-3-9-27-15)22(18)13-7-8-13/h2-6,9-11,13H,7-8H2,1H3,(H,19,24)
InChIKeyZIALUZBNSLCOCW-UHFFFAOYSA-N
XLogP4.37
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.37
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-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383103
(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7649032
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8878751
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 60598295
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 46626455
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 41167710
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 16961456
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7649039
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9318245
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41170614

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (CID 60598265) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is ZIALUZBNSLCOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-11(17(24)19-12-4-2-5-14(10-12)23(25)26)28-18-21-20-16(15-6-3-9-27-15)22(18)13-7-8-13/h2-6,9-11,13H,7-8H2,1H3,(H,19,24).
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 415.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 60598265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).