tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate

C17H25N5O2S — CID 59438755

IUPACtert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate
SMILESCCn1c(SC)nnc1[C@@H](Cc1ccccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O2S/c1-6-22-14(20-21-15(22)25-5)13(11-12-9-7-8-10-18-12)19-16(23)24-17(2,3)4/h7-10,13H,6,11H2,1-5H3,(H,19,23)/t13-/m1/s1
InChIKeyYUYQXDJJAPCIPE-CYBMUJFWSA-N
MW363.49 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate

tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate (PubChem CID 59438755) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate
PubChem CID59438755
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Nametert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate
SMILESCCn1c(SC)nnc1[C@@H](Cc1ccccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O2S/c1-6-22-14(20-21-15(22)25-5)13(11-12-9-7-8-10-18-12)19-16(23)24-17(2,3)4/h7-10,13H,6,11H2,1-5H3,(H,19,23)/t13-/m1/s1
InChIKeyYUYQXDJJAPCIPE-CYBMUJFWSA-N
XLogP3.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate (CID 59438755) is tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate is CCn1c(SC)nnc1[C@@H](Cc1ccccn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate?
The InChIKey is YUYQXDJJAPCIPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-6-22-14(20-21-15(22)25-5)13(11-12-9-7-8-10-18-12)19-16(23)24-17(2,3)4/h7-10,13H,6,11H2,1-5H3,(H,19,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate?
tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate has a molecular weight of 363.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate is sourced from PubChem (CID 59438755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).