1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea

C16H25N5O2S — CID 134056799

IUPAC1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
SMILESCSc1nnc(CCCNC(=O)NCc2ccco2)n1CC(C)C
InChIInChI=1S/C16H25N5O2S/c1-12(2)11-21-14(19-20-16(21)24-3)7-4-8-17-15(22)18-10-13-6-5-9-23-13/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H2,17,18,22)
InChIKeyRJBBBJCQCFJBDQ-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.68
Rot. Bonds9

About 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea

1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea (PubChem CID 134056799) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
PubChem CID134056799
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
SMILESCSc1nnc(CCCNC(=O)NCc2ccco2)n1CC(C)C
InChIInChI=1S/C16H25N5O2S/c1-12(2)11-21-14(19-20-16(21)24-3)7-4-8-17-15(22)18-10-13-6-5-9-23-13/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H2,17,18,22)
InChIKeyRJBBBJCQCFJBDQ-UHFFFAOYSA-N
XLogP2.68
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
1-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119733156
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
CID 56509656
7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide
CID 134013580
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea (CID 134056799) is 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea is CSc1nnc(CCCNC(=O)NCc2ccco2)n1CC(C)C.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
The InChIKey is RJBBBJCQCFJBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-12(2)11-21-14(19-20-16(21)24-3)7-4-8-17-15(22)18-10-13-6-5-9-23-13/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea has a molecular weight of 351.48 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea is sourced from PubChem (CID 134056799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).