tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate

C14H25N5O3S — CID 2823538

IUPACtert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCC(C)NC(=O)CSc1nnc(CNC(=O)OC(C)(C)C)n1C
InChIInChI=1S/C14H25N5O3S/c1-9(2)16-11(20)8-23-12-18-17-10(19(12)6)7-15-13(21)22-14(3,4)5/h9H,7-8H2,1-6H3,(H,15,21)(H,16,20)
InChIKeyYWJPFUQYIYTDMA-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.46
Rot. Bonds6

About tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 2823538) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID2823538
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC Nametert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCC(C)NC(=O)CSc1nnc(CNC(=O)OC(C)(C)C)n1C
InChIInChI=1S/C14H25N5O3S/c1-9(2)16-11(20)8-23-12-18-17-10(19(12)6)7-15-13(21)22-14(3,4)5/h9H,7-8H2,1-6H3,(H,15,21)(H,16,20)
InChIKeyYWJPFUQYIYTDMA-UHFFFAOYSA-N
XLogP1.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate (CID 2823538) is tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate is CC(C)NC(=O)CSc1nnc(CNC(=O)OC(C)(C)C)n1C.
What is the InChIKey of tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is YWJPFUQYIYTDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-9(2)16-11(20)8-23-12-18-17-10(19(12)6)7-15-13(21)22-14(3,4)5/h9H,7-8H2,1-6H3,(H,15,21)(H,16,20).
What are the key properties of tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 343.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 2823538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).