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

C17H15N5O3S2 — CID 8878751

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S2/c23-15(18-11-3-1-4-13(9-11)22(24)25)10-27-17-20-19-16(14-5-2-8-26-14)21(17)12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,18,23)
InChIKeyLTRYPZWKMIIFGE-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.98
Rot. Bonds7

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

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 8878751) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID8878751
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S2/c23-15(18-11-3-1-4-13(9-11)22(24)25)10-27-17-20-19-16(14-5-2-8-26-14)21(17)12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,18,23)
InChIKeyLTRYPZWKMIIFGE-UHFFFAOYSA-N
XLogP3.98
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.98
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

N-(3-chlorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7648829
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 60598265
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7649092
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 8878746
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27620977
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 9383077
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649077
N-(4-chloro-2-fluorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8878743
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
N-[3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442408
2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872

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)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 8878751) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is O=C(CSc1nnc(-c2cccs2)n1C1CC1)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)acetamide?
The InChIKey is LTRYPZWKMIIFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c23-15(18-11-3-1-4-13(9-11)22(24)25)10-27-17-20-19-16(14-5-2-8-26-14)21(17)12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,18,23).
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.98, 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)acetamide is sourced from PubChem (CID 8878751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).