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

C13H16N6OS2 — CID 37326413

IUPAC3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2noc(-c3cccs3)n2)n1N
InChIInChI=1S/C13H16N6OS2/c1-13(2,3)11-16-17-12(19(11)14)22-7-9-15-10(20-18-9)8-5-4-6-21-8/h4-6H,7,14H2,1-3H3
InChIKeyUBWPMHUYCSJCQG-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.69
Rot. Bonds4

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

3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 37326413) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID37326413
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC Name3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2noc(-c3cccs3)n2)n1N
InChIInChI=1S/C13H16N6OS2/c1-13(2,3)11-16-17-12(19(11)14)22-7-9-15-10(20-18-9)8-5-4-6-21-8/h4-6H,7,14H2,1-3H3
InChIKeyUBWPMHUYCSJCQG-UHFFFAOYSA-N
XLogP2.69
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157
3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 35520303
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38855045
3-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46644933
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 37326560
3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38855974
2-[1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-2-amine
CID 63999534
3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 78827118
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 106442400
4-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 18168214
5-(2-methyl-4-pyridinyl)-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10044678

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 37326413) is 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCc2noc(-c3cccs3)n2)n1N.
What is the InChIKey of 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is UBWPMHUYCSJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-13(2,3)11-16-17-12(19(11)14)22-7-9-15-10(20-18-9)8-5-4-6-21-8/h4-6H,7,14H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 336.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 37326413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).