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

C21H25N5O4 — CID 10386925

IUPAC2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(OC(C)C)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C21H25N5O4/c1-14(2)30-21-24-19(26(25-21)16-6-10-17(28-3)11-7-16)15-4-8-18(9-5-15)29-13-12-23-20(22)27/h4-11,14H,12-13H2,1-3H3,(H3,22,23,27)
InChIKeyMUFYVXCDMHIPRO-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.78
Rot. Bonds9

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

2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea (PubChem CID 10386925) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea
PubChem CID10386925
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(OC(C)C)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C21H25N5O4/c1-14(2)30-21-24-19(26(25-21)16-6-10-17(28-3)11-7-16)15-4-8-18(9-5-15)29-13-12-23-20(22)27/h4-11,14H,12-13H2,1-3H3,(H3,22,23,27)
InChIKeyMUFYVXCDMHIPRO-UHFFFAOYSA-N
XLogP2.78
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.78
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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Related Compounds

2-[4-[5-methoxy-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10022837
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
CID 21090964
2-[4-[2-(6-methoxy-3-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethanol
CID 142920151
2-[4-[3-(2-methoxyethoxy)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091064
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-yloxypyrazol-5-yl]phenoxy]ethylurea
CID 21091099
1-[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 21091141
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea
CID 21091103
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine
CID 142920114
2-[4-[3-chloro-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091069
N-[2-[4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 21091096
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55598782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea (CID 10386925) is 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea is COc1ccc(-n2nc(OC(C)C)nc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The InChIKey is MUFYVXCDMHIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14(2)30-21-24-19(26(25-21)16-6-10-17(28-3)11-7-16)15-4-8-18(9-5-15)29-13-12-23-20(22)27/h4-11,14H,12-13H2,1-3H3,(H3,22,23,27).
What are the key properties of 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea?
2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea has a molecular weight of 411.46 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea is sourced from PubChem (CID 10386925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).