4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline

C13H18N4S — CID 28915615

IUPAC4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline
SMILESCC(C)Cc1nc(SCc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C13H18N4S/c1-9(2)7-12-15-13(17-16-12)18-8-10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3,(H,15,16,17)
InChIKeyUFCGGVBOQXJJMR-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.88
Rot. Bonds5

About 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline

4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline (PubChem CID 28915615) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline
PubChem CID28915615
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline
SMILESCC(C)Cc1nc(SCc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C13H18N4S/c1-9(2)7-12-15-13(17-16-12)18-8-10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3,(H,15,16,17)
InChIKeyUFCGGVBOQXJJMR-UHFFFAOYSA-N
XLogP2.88
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 799705
5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 91679119
3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 741333
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 3543616
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 91686966
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352433
3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915638
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline?
The IUPAC name of 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline (CID 28915615) is 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline.
What is the SMILES notation for 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline?
The canonical SMILES for 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline is CC(C)Cc1nc(SCc2ccc(N)cc2)n[nH]1.
What is the InChIKey of 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline?
The InChIKey is UFCGGVBOQXJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9(2)7-12-15-13(17-16-12)18-8-10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3,(H,15,16,17).
What are the key properties of 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline?
4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline has a molecular weight of 262.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline is sourced from PubChem (CID 28915615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).