N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline

C15H22N4S — CID 75380474

IUPACN-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
SMILESCN(CCSc1nncn1C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H22N4S/c1-15(2,3)19-12-16-17-14(19)20-11-10-18(4)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyWLYBKIWHDSDEPW-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.26
Rot. Bonds5

About N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline

N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline (PubChem CID 75380474) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
PubChem CID75380474
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
SMILESCN(CCSc1nncn1C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H22N4S/c1-15(2,3)19-12-16-17-14(19)20-11-10-18(4)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyWLYBKIWHDSDEPW-UHFFFAOYSA-N
XLogP3.26
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
The IUPAC name of N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline (CID 75380474) is N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline.
What is the SMILES notation for N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
The canonical SMILES for N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline is CN(CCSc1nncn1C(C)(C)C)c1ccccc1.
What is the InChIKey of N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
The InChIKey is WLYBKIWHDSDEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-15(2,3)19-12-16-17-14(19)20-11-10-18(4)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline has a molecular weight of 290.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline is sourced from PubChem (CID 75380474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).