3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C14H20N4OS — CID 29178858

IUPAC3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cccc(CSc2nnc(C(C)(C)C)n2N)c1
InChIInChI=1S/C14H20N4OS/c1-14(2,3)12-16-17-13(18(12)15)20-9-10-6-5-7-11(8-10)19-4/h5-8H,9,15H2,1-4H3
InChIKeyJFBOCCUYRNUXRN-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.59
Rot. Bonds4

About 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 29178858) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID29178858
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cccc(CSc2nnc(C(C)(C)C)n2N)c1
InChIInChI=1S/C14H20N4OS/c1-14(2,3)12-16-17-13(18(12)15)20-9-10-6-5-7-11(8-10)19-4/h5-8H,9,15H2,1-4H3
InChIKeyJFBOCCUYRNUXRN-UHFFFAOYSA-N
XLogP2.59
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine
CID 933520
3-(3-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3818982
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 29178858) is 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1cccc(CSc2nnc(C(C)(C)C)n2N)c1.
What is the InChIKey of 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is JFBOCCUYRNUXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-14(2,3)12-16-17-13(18(12)15)20-9-10-6-5-7-11(8-10)19-4/h5-8H,9,15H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 292.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 29178858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).