3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C19H22N6O3S — CID 17268863

IUPAC3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)Oc1ccc(CC)cc1
InChIInChI=1S/C19H22N6O3S/c1-4-10-24-18(14(3)28-17-8-6-15(5-2)7-9-17)21-22-19(24)29-13-23-12-16(11-20-23)25(26)27/h4,6-9,11-12,14H,1,5,10,13H2,2-3H3
InChIKeyKYVLONWWNCNXTJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.02
Rot. Bonds10

About 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17268863) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID17268863
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)Oc1ccc(CC)cc1
InChIInChI=1S/C19H22N6O3S/c1-4-10-24-18(14(3)28-17-8-6-15(5-2)7-9-17)21-22-19(24)29-13-23-12-16(11-20-23)25(26)27/h4,6-9,11-12,14H,1,5,10,13H2,2-3H3
InChIKeyKYVLONWWNCNXTJ-UHFFFAOYSA-N
XLogP4.02
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643286
3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19640470
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19635961
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17307754
N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866956
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 43884737
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126173657
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19639655
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634748
3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17266236
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 43870323

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17268863) is 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)Oc1ccc(CC)cc1.
What is the InChIKey of 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KYVLONWWNCNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-4-10-24-18(14(3)28-17-8-6-15(5-2)7-9-17)21-22-19(24)29-13-23-12-16(11-20-23)25(26)27/h4,6-9,11-12,14H,1,5,10,13H2,2-3H3.
What are the key properties of 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 414.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17268863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).