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

C11H14N4S — CID 79133781

IUPAC3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCCn1ncnc1CSc1cccc(N)c1
InChIInChI=1S/C11H14N4S/c1-2-15-11(13-8-14-15)7-16-10-5-3-4-9(12)6-10/h3-6,8H,2,7,12H2,1H3
InChIKeyHQQZKKIKULSJQS-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.17
Rot. Bonds4

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

3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (PubChem CID 79133781) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
PubChem CID79133781
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCCn1ncnc1CSc1cccc(N)c1
InChIInChI=1S/C11H14N4S/c1-2-15-11(13-8-14-15)7-16-10-5-3-4-9(12)6-10/h3-6,8H,2,7,12H2,1H3
InChIKeyHQQZKKIKULSJQS-UHFFFAOYSA-N
XLogP2.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]methanol
CID 66349523
1-(3-aminophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 106695795
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
CID 79148048
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533081
1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66146421
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66087361
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79134153
3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline
CID 79127892
3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline
CID 82840596
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63771178

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (CID 79133781) is 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is CCn1ncnc1CSc1cccc(N)c1.
What is the InChIKey of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The InChIKey is HQQZKKIKULSJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-15-11(13-8-14-15)7-16-10-5-3-4-9(12)6-10/h3-6,8H,2,7,12H2,1H3.
What are the key properties of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline has a molecular weight of 234.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).