5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C17H22N4O3S — CID 35936454

IUPAC5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C17H22N4O3S/c1-24-15-8-7-14(21(22)23)10-13(15)11-25-17-18-16(19-20-17)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9,11H2,1H3,(H,18,19,20)
InChIKeyKVRNCHHZNOYEMF-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.14
Rot. Bonds8

About 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 35936454) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID35936454
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C17H22N4O3S/c1-24-15-8-7-14(21(22)23)10-13(15)11-25-17-18-16(19-20-17)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9,11H2,1H3,(H,18,19,20)
InChIKeyKVRNCHHZNOYEMF-UHFFFAOYSA-N
XLogP4.14
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410883
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657718
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657713
4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 38402601
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 56825971
2-[[2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16604639
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 31532785
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587589
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 35936454) is 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc([N+](=O)[O-])cc1CSc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is KVRNCHHZNOYEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-24-15-8-7-14(21(22)23)10-13(15)11-25-17-18-16(19-20-17)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9,11H2,1H3,(H,18,19,20).
What are the key properties of 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 362.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 35936454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).