3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

C11H14N4S — CID 61262025

IUPAC3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCC(Sc1nncn1C)c1cccc(N)c1
InChIInChI=1S/C11H14N4S/c1-8(9-4-3-5-10(12)6-9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3
InChIKeyKUFWECHDRUAAKK-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.25
Rot. Bonds3

About 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (PubChem CID 61262025) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
PubChem CID61262025
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCC(Sc1nncn1C)c1cccc(N)c1
InChIInChI=1S/C11H14N4S/c1-8(9-4-3-5-10(12)6-9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3
InChIKeyKUFWECHDRUAAKK-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (CID 61262025) is 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is CC(Sc1nncn1C)c1cccc(N)c1.
What is the InChIKey of 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The InChIKey is KUFWECHDRUAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8(9-4-3-5-10(12)6-9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3.
What are the key properties of 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline has a molecular weight of 234.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 61262025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).