2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C16H19N5O4S — CID 3144236

IUPAC2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1CC1CCCO1
InChIInChI=1S/C16H19N5O4S/c1-11-18-19-16(20(11)9-14-3-2-8-25-14)26-10-15(22)17-12-4-6-13(7-5-12)21(23)24/h4-7,14H,2-3,8-10H2,1H3,(H,17,22)
InChIKeyOCMBEJJTVGBDKH-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.40
Rot. Bonds7

About 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3144236) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID3144236
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1CC1CCCO1
InChIInChI=1S/C16H19N5O4S/c1-11-18-19-16(20(11)9-14-3-2-8-25-14)26-10-15(22)17-12-4-6-13(7-5-12)21(23)24/h4-7,14H,2-3,8-10H2,1H3,(H,17,22)
InChIKeyOCMBEJJTVGBDKH-UHFFFAOYSA-N
XLogP2.40
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3144236) is 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is OCMBEJJTVGBDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-11-18-19-16(20(11)9-14-3-2-8-25-14)26-10-15(22)17-12-4-6-13(7-5-12)21(23)24/h4-7,14H,2-3,8-10H2,1H3,(H,17,22).
What are the key properties of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 377.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3144236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).