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

C23H23N5O3S — CID 86974711

IUPAC1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
SMILESO=C(NCCc1nc(-c2ccco2)n[nH]1)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C23H23N5O3S/c29-23(24-12-11-21-26-22(28-27-21)20-10-5-13-31-20)25-19-9-4-8-18(14-19)16-32(30)15-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H2,24,25,29)(H,26,27,28)
InChIKeyMTYCUSJPZAKVQH-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.88
Rot. Bonds9

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

1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea (PubChem CID 86974711) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
PubChem CID86974711
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
SMILESO=C(NCCc1nc(-c2ccco2)n[nH]1)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C23H23N5O3S/c29-23(24-12-11-21-26-22(28-27-21)20-10-5-13-31-20)25-19-9-4-8-18(14-19)16-32(30)15-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H2,24,25,29)(H,26,27,28)
InChIKeyMTYCUSJPZAKVQH-UHFFFAOYSA-N
XLogP3.88
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 86974666
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
CID 86974651
N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]adamantane-2-carboxamide
CID 75364800
1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86962676
4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 122146145
N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 86935684
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
The IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea (CID 86974711) is 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
The canonical SMILES for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea is O=C(NCCc1nc(-c2ccco2)n[nH]1)Nc1cccc(CS(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
The InChIKey is MTYCUSJPZAKVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-23(24-12-11-21-26-22(28-27-21)20-10-5-13-31-20)25-19-9-4-8-18(14-19)16-32(30)15-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H2,24,25,29)(H,26,27,28).
What are the key properties of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea?
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea has a molecular weight of 449.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea is sourced from PubChem (CID 86974711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).