1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole

C20H22N4O3 — CID 60617723

IUPAC1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1cc(OCCn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)ccc1C(C)C
InChIInChI=1S/C20H22N4O3/c1-14(2)19-9-8-18(12-15(19)3)27-11-10-23-13-21-20(22-23)16-4-6-17(7-5-16)24(25)26/h4-9,12-14H,10-11H2,1-3H3
InChIKeyNKLDIEVAKPBXOU-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.36
Rot. Bonds7

About 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole

1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 60617723) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
PubChem CID60617723
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1cc(OCCn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)ccc1C(C)C
InChIInChI=1S/C20H22N4O3/c1-14(2)19-9-8-18(12-15(19)3)27-11-10-23-13-21-20(22-23)16-4-6-17(7-5-16)24(25)26/h4-9,12-14H,10-11H2,1-3H3
InChIKeyNKLDIEVAKPBXOU-UHFFFAOYSA-N
XLogP4.36
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole (CID 60617723) is 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole is Cc1cc(OCCn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)ccc1C(C)C.
What is the InChIKey of 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is NKLDIEVAKPBXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-14(2)19-9-8-18(12-15(19)3)27-11-10-23-13-21-20(22-23)16-4-6-17(7-5-16)24(25)26/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 366.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 60617723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).