1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

C15H21N5O2S — CID 121496466

IUPAC1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
SMILESCOc1ccccc1C(C)N(C)C(=O)NCCSc1ncn[nH]1
InChIInChI=1S/C15H21N5O2S/c1-11(12-6-4-5-7-13(12)22-3)20(2)15(21)16-8-9-23-14-17-10-18-19-14/h4-7,10-11H,8-9H2,1-3H3,(H,16,21)(H,17,18,19)
InChIKeyYEDPXIRXTHHJIU-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.31
Rot. Bonds7

About 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea (PubChem CID 121496466) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
PubChem CID121496466
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
SMILESCOc1ccccc1C(C)N(C)C(=O)NCCSc1ncn[nH]1
InChIInChI=1S/C15H21N5O2S/c1-11(12-6-4-5-7-13(12)22-3)20(2)15(21)16-8-9-23-14-17-10-18-19-14/h4-7,10-11H,8-9H2,1-3H3,(H,16,21)(H,17,18,19)
InChIKeyYEDPXIRXTHHJIU-UHFFFAOYSA-N
XLogP2.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea
CID 122566053
4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
CID 131929584
1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea
CID 97089114
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 86999468
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
CID 133255364
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126449441
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54871032
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 43532405
methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033761
3-bromo-N-[1-(2-methoxyphenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 107518506
3,4-dimethoxy-N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]benzamide
CID 55580515

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea (CID 121496466) is 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea is COc1ccccc1C(C)N(C)C(=O)NCCSc1ncn[nH]1.
What is the InChIKey of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The InChIKey is YEDPXIRXTHHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-11(12-6-4-5-7-13(12)22-3)20(2)15(21)16-8-9-23-14-17-10-18-19-14/h4-7,10-11H,8-9H2,1-3H3,(H,16,21)(H,17,18,19).
What are the key properties of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea has a molecular weight of 335.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 121496466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).