tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate

C15H25N5O4S — CID 2823541

IUPACtert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C15H25N5O4S/c1-15(2,3)24-14(22)16-9-11-17-18-13(19(11)4)25-10-12(21)20-5-7-23-8-6-20/h5-10H2,1-4H3,(H,16,22)
InChIKeyQSLYJJXGAAKIFT-UHFFFAOYSA-N
MW371.46 g/mol
LogP0.79
Rot. Bonds5

About tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 2823541) has the molecular formula C15H25N5O4S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID2823541
Molecular FormulaC15H25N5O4S
Molecular Weight371.46 g/mol
Exact Mass371.16
IUPAC Nametert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C15H25N5O4S/c1-15(2,3)24-14(22)16-9-11-17-18-13(19(11)4)25-10-12(21)20-5-7-23-8-6-20/h5-10H2,1-4H3,(H,16,22)
InChIKeyQSLYJJXGAAKIFT-UHFFFAOYSA-N
XLogP0.79
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate (CID 2823541) is tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate is Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is QSLYJJXGAAKIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O4S/c1-15(2,3)24-14(22)16-9-11-17-18-13(19(11)4)25-10-12(21)20-5-7-23-8-6-20/h5-10H2,1-4H3,(H,16,22).
What are the key properties of tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 371.46 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 2823541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).