3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine

C16H18N4S — CID 82370466

IUPAC3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine
SMILESCC(C)(C)c1ccc(-n2nnc(-c3cccs3)c2N)cc1
InChIInChI=1S/C16H18N4S/c1-16(2,3)11-6-8-12(9-7-11)20-15(17)14(18-19-20)13-5-4-10-21-13/h4-10H,17H2,1-3H3
InChIKeyPCCZRPFTIDVFLC-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.88
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine

3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine (PubChem CID 82370466) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine
PubChem CID82370466
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine
SMILESCC(C)(C)c1ccc(-n2nnc(-c3cccs3)c2N)cc1
InChIInChI=1S/C16H18N4S/c1-16(2,3)11-6-8-12(9-7-11)20-15(17)14(18-19-20)13-5-4-10-21-13/h4-10H,17H2,1-3H3
InChIKeyPCCZRPFTIDVFLC-UHFFFAOYSA-N
XLogP3.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-amino-4-thiophen-2-yltriazol-1-yl)phenol
CID 82369948
3-(3-methoxyphenyl)-5-thiophen-2-yltriazol-4-amine
CID 82370290
5-(4-methyl-1,3-thiazol-2-yl)-3-phenyltriazol-4-amine
CID 46197538
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole
CID 162664075
4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one
CID 22757952
3-thiophen-2-yl-6-(trifluoromethyl)quinoxalin-2-amine
CID 10880955
1,4-dimethyl-3-thiophen-2-ylpyrazol-5-amine
CID 4737047
5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
CID 27245430
5-amino-N-(4-tert-butylphenyl)-3-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 10154391
1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582828

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine (CID 82370466) is 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine is CC(C)(C)c1ccc(-n2nnc(-c3cccs3)c2N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine?
The InChIKey is PCCZRPFTIDVFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-16(2,3)11-6-8-12(9-7-11)20-15(17)14(18-19-20)13-5-4-10-21-13/h4-10H,17H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine?
3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine has a molecular weight of 298.42 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-thiophen-2-yltriazol-4-amine is sourced from PubChem (CID 82370466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).