1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

C15H21N5O3S — CID 126449441

IUPAC1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
SMILESCCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCSc1ncn[nH]1
InChIInChI=1S/C15H21N5O3S/c1-2-20(9-13(22)11-4-3-5-12(21)8-11)15(23)16-6-7-24-14-17-10-18-19-14/h3-5,8,10,13,21-22H,2,6-7,9H2,1H3,(H,16,23)(H,17,18,19)/t13-/m0/s1
InChIKeyYLWSNFWETLSOQB-ZDUSSCGKSA-N
MW351.43 g/mol
LogP1.37
Rot. Bonds8

About 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea (PubChem CID 126449441) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
PubChem CID126449441
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
SMILESCCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCSc1ncn[nH]1
InChIInChI=1S/C15H21N5O3S/c1-2-20(9-13(22)11-4-3-5-12(21)8-11)15(23)16-6-7-24-14-17-10-18-19-14/h3-5,8,10,13,21-22H,2,6-7,9H2,1H3,(H,16,23)(H,17,18,19)/t13-/m0/s1
InChIKeyYLWSNFWETLSOQB-ZDUSSCGKSA-N
XLogP1.37
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
CID 126427016
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 126439923
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 126443994
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(1-propan-2-ylcyclopropyl)methyl]urea
CID 125448091
N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 166386141
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 121496466
1-ethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 131943513
N-ethyl-5-(3-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 97132375
N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 77088649
2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 72839360
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 74241711
2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide
CID 91788890

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea (CID 126449441) is 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea is CCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCSc1ncn[nH]1.
What is the InChIKey of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The InChIKey is YLWSNFWETLSOQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-2-20(9-13(22)11-4-3-5-12(21)8-11)15(23)16-6-7-24-14-17-10-18-19-14/h3-5,8,10,13,21-22H,2,6-7,9H2,1H3,(H,16,23)(H,17,18,19)/t13-/m0/s1.
What are the key properties of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea has a molecular weight of 351.43 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 126449441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).