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

C18H19N5O4S — CID 19726516

IUPAC2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C(C)C
InChIInChI=1S/C18H19N5O4S/c1-11(2)22-17(13-8-9-27-12(13)3)20-21-18(22)28-10-16(24)19-14-6-4-5-7-15(14)23(25)26/h4-9,11H,10H2,1-3H3,(H,19,24)
InChIKeyVHJYZZMNNQMPNA-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.07
Rot. Bonds7

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

2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 19726516) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID19726516
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C(C)C
InChIInChI=1S/C18H19N5O4S/c1-11(2)22-17(13-8-9-27-12(13)3)20-21-18(22)28-10-16(24)19-14-6-4-5-7-15(14)23(25)26/h4-9,11H,10H2,1-3H3,(H,19,24)
InChIKeyVHJYZZMNNQMPNA-UHFFFAOYSA-N
XLogP4.07
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.07
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-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720635
N-(3-chlorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726489
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378133
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140448
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 55498993
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19731853
N-(2-fluoro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817534
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 29312227
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3137074

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 19726516) is 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C(C)C.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is VHJYZZMNNQMPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-11(2)22-17(13-8-9-27-12(13)3)20-21-18(22)28-10-16(24)19-14-6-4-5-7-15(14)23(25)26/h4-9,11H,10H2,1-3H3,(H,19,24).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 401.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 19726516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).