N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline

C11H14N4S — CID 75380454

IUPACN-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline
SMILESCN(CCSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H14N4S/c1-15(10-5-3-2-4-6-10)7-8-16-11-12-9-13-14-11/h2-6,9H,7-8H2,1H3,(H,12,13,14)
InChIKeySRBDOIWGAUHQHP-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.03
Rot. Bonds5

About N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline

N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline (PubChem CID 75380454) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline
PubChem CID75380454
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC NameN-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline
SMILESCN(CCSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H14N4S/c1-15(10-5-3-2-4-6-10)7-8-16-11-12-9-13-14-11/h2-6,9H,7-8H2,1H3,(H,12,13,14)
InChIKeySRBDOIWGAUHQHP-UHFFFAOYSA-N
XLogP2.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline?
The IUPAC name of N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline (CID 75380454) is N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline?
The canonical SMILES for N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline is CN(CCSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline?
The InChIKey is SRBDOIWGAUHQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-15(10-5-3-2-4-6-10)7-8-16-11-12-9-13-14-11/h2-6,9H,7-8H2,1H3,(H,12,13,14).
What are the key properties of N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline?
N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline has a molecular weight of 234.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 75380454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).