1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea

C11H21N5OS — CID 3232061

IUPAC1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCSc1nnc(CNC(=O)N(CC)CC)n1C
InChIInChI=1S/C11H21N5OS/c1-5-16(6-2)10(17)12-8-9-13-14-11(15(9)4)18-7-3/h5-8H2,1-4H3,(H,12,17)
InChIKeyIDUHXLMMSREBOY-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.48
Rot. Bonds6

About 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea

1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 3232061) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID3232061
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCSc1nnc(CNC(=O)N(CC)CC)n1C
InChIInChI=1S/C11H21N5OS/c1-5-16(6-2)10(17)12-8-9-13-14-11(15(9)4)18-7-3/h5-8H2,1-4H3,(H,12,17)
InChIKeyIDUHXLMMSREBOY-UHFFFAOYSA-N
XLogP1.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 3232061) is 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea is CCSc1nnc(CNC(=O)N(CC)CC)n1C.
What is the InChIKey of 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is IDUHXLMMSREBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-5-16(6-2)10(17)12-8-9-13-14-11(15(9)4)18-7-3/h5-8H2,1-4H3,(H,12,17).
What are the key properties of 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea?
1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 271.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 3232061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).