3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C18H23N5OS — CID 8892315

IUPAC3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1noc(C)c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C18H23N5OS/c1-11-15(12(2)24-22-11)10-25-17-21-20-16(23(17)19)13-6-8-14(9-7-13)18(3,4)5/h6-9H,10,19H2,1-5H3
InChIKeyDSBJICOLXMKSJN-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.85
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 8892315) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID8892315
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1noc(C)c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C18H23N5OS/c1-11-15(12(2)24-22-11)10-25-17-21-20-16(23(17)19)13-6-8-14(9-7-13)18(3,4)5/h6-9H,10,19H2,1-5H3
InChIKeyDSBJICOLXMKSJN-UHFFFAOYSA-N
XLogP3.85
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
CID 3771171
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
4-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 5233248
3-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2645147
4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 30103459
3-cyclohexyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4842107
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 2524080
4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 40651678
3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 39060337
3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29437569
[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315673

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 8892315) is 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1noc(C)c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is DSBJICOLXMKSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-11-15(12(2)24-22-11)10-25-17-21-20-16(23(17)19)13-6-8-14(9-7-13)18(3,4)5/h6-9H,10,19H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 357.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 8892315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).