2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine

C14H20N4S — CID 23800373

IUPAC2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCCSc1nnc(CCN)n1Cc1ccc(C)cc1
InChIInChI=1S/C14H20N4S/c1-3-19-14-17-16-13(8-9-15)18(14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10,15H2,1-2H3
InChIKeyHDHQURAFWIPFHO-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.25
Rot. Bonds6

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

2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 23800373) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID23800373
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCCSc1nnc(CCN)n1Cc1ccc(C)cc1
InChIInChI=1S/C14H20N4S/c1-3-19-14-17-16-13(8-9-15)18(14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10,15H2,1-2H3
InChIKeyHDHQURAFWIPFHO-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole
CID 63384540
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10470521
2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 11740334
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23767691
1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 23883385
(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 23913341
(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 126436952
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine (CID 23800373) is 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine is CCSc1nnc(CCN)n1Cc1ccc(C)cc1.
What is the InChIKey of 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is HDHQURAFWIPFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-19-14-17-16-13(8-9-15)18(14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10,15H2,1-2H3.
What are the key properties of 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 276.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 23800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).