[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C14H20N4S — CID 63313774

IUPAC[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cc(C)ccc1C
InChIInChI=1S/C14H20N4S/c1-4-18-13(8-15)16-17-14(18)19-9-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9,15H2,1-3H3
InChIKeyRKHYWNOXLKGYGC-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.67
Rot. Bonds5

About [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313774) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313774
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cc(C)ccc1C
InChIInChI=1S/C14H20N4S/c1-4-18-13(8-15)16-17-14(18)19-9-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9,15H2,1-3H3
InChIKeyRKHYWNOXLKGYGC-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 105371925
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 142949078
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 66361188
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638

Frequently Asked Questions

What is the IUPAC name of [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 63313774) is [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cc(C)ccc1C.
What is the InChIKey of [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RKHYWNOXLKGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-4-18-13(8-15)16-17-14(18)19-9-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9,15H2,1-3H3.
What are the key properties of [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 276.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).