2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine

C14H20N4S — CID 65294744

IUPAC2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCCc1ccc(CSc2nnc(C)n2CCN)cc1
InChIInChI=1S/C14H20N4S/c1-3-12-4-6-13(7-5-12)10-19-14-17-16-11(2)18(14)9-8-15/h4-7H,3,8-10,15H2,1-2H3
InChIKeyVCYAVMVIYCYPFD-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.40
Rot. Bonds6

About 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine

2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294744) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294744
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCCc1ccc(CSc2nnc(C)n2CCN)cc1
InChIInChI=1S/C14H20N4S/c1-3-12-4-6-13(7-5-12)10-19-14-17-16-11(2)18(14)9-8-15/h4-7H,3,8-10,15H2,1-2H3
InChIKeyVCYAVMVIYCYPFD-UHFFFAOYSA-N
XLogP2.40
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 114930401
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
2-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294653
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298973
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
CID 114483891
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
CID 65294111
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (CID 65294744) is 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is CCc1ccc(CSc2nnc(C)n2CCN)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is VCYAVMVIYCYPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-12-4-6-13(7-5-12)10-19-14-17-16-11(2)18(14)9-8-15/h4-7H,3,8-10,15H2,1-2H3.
What are the key properties of 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 276.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).