2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea

C20H21F2N5O4 — CID 10477972

IUPAC2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(OCC(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H21F2N5O4/c1-29-15-8-4-14(5-9-15)27-18(25-20(26-27)31-12-17(21)22)13-2-6-16(7-3-13)30-11-10-24-19(23)28/h2-9,17H,10-12H2,1H3,(H3,23,24,28)
InChIKeyANAIQSUOTSTHDE-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.63
Rot. Bonds10

About 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea

2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea (PubChem CID 10477972) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
PubChem CID10477972
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(OCC(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H21F2N5O4/c1-29-15-8-4-14(5-9-15)27-18(25-20(26-27)31-12-17(21)22)13-2-6-16(7-3-13)30-11-10-24-19(23)28/h2-9,17H,10-12H2,1H3,(H3,23,24,28)
InChIKeyANAIQSUOTSTHDE-UHFFFAOYSA-N
XLogP2.63
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea (CID 10477972) is 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea is COc1ccc(-n2nc(OCC(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The InChIKey is ANAIQSUOTSTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-29-15-8-4-14(5-9-15)27-18(25-20(26-27)31-12-17(21)22)13-2-6-16(7-3-13)30-11-10-24-19(23)28/h2-9,17H,10-12H2,1H3,(H3,23,24,28).
What are the key properties of 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea has a molecular weight of 433.42 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea is sourced from PubChem (CID 10477972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).