1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea

C19H22ClN5O4 — CID 86974651

IUPAC1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
SMILESCCOCCOc1ccc(Cl)cc1NC(=O)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C19H22ClN5O4/c1-2-27-10-11-29-15-6-5-13(20)12-14(15)22-19(26)21-8-7-17-23-18(25-24-17)16-4-3-9-28-16/h3-6,9,12H,2,7-8,10-11H2,1H3,(H2,21,22,26)(H,23,24,25)
InChIKeyTZFKMHJOKHXFKX-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.50
Rot. Bonds10

About 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea

1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea (PubChem CID 86974651) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
PubChem CID86974651
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
SMILESCCOCCOc1ccc(Cl)cc1NC(=O)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C19H22ClN5O4/c1-2-27-10-11-29-15-6-5-13(20)12-14(15)22-19(26)21-8-7-17-23-18(25-24-17)16-4-3-9-28-16/h3-6,9,12H,2,7-8,10-11H2,1H3,(H2,21,22,26)(H,23,24,25)
InChIKeyTZFKMHJOKHXFKX-UHFFFAOYSA-N
XLogP3.50
TPSA114.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86887689
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
CID 86974711
(2S)-2-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]propanamide
CID 119317513
2-cycloheptyloxy-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]propanamide
CID 75380704
1-(5-chloro-2-methylphenyl)-3-(2-ethoxyethyl)urea
CID 3671934
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076804
3-(2-aminophenyl)-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 120610429
2-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]pentanamide
CID 119317523
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
2-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119317522
1-(2-ethylphenyl)-3-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]urea
CID 50801462

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
The IUPAC name of 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea (CID 86974651) is 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
The canonical SMILES for 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea is CCOCCOc1ccc(Cl)cc1NC(=O)NCCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
The InChIKey is TZFKMHJOKHXFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-2-27-10-11-29-15-6-5-13(20)12-14(15)22-19(26)21-8-7-17-23-18(25-24-17)16-4-3-9-28-16/h3-6,9,12H,2,7-8,10-11H2,1H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea has a molecular weight of 419.87 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea is sourced from PubChem (CID 86974651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).