[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine

C14H20N4S — CID 82200919

IUPAC[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine
SMILESCSc1cccc(-n2nnc(CN)c2C(C)(C)C)c1
InChIInChI=1S/C14H20N4S/c1-14(2,3)13-12(9-15)16-17-18(13)10-6-5-7-11(8-10)19-4/h5-8H,9,15H2,1-4H3
InChIKeyODRMHBKTPIQQAT-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.75
Rot. Bonds3

About [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine

[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine (PubChem CID 82200919) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine
PubChem CID82200919
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine
SMILESCSc1cccc(-n2nnc(CN)c2C(C)(C)C)c1
InChIInChI=1S/C14H20N4S/c1-14(2,3)13-12(9-15)16-17-18(13)10-6-5-7-11(8-10)19-4/h5-8H,9,15H2,1-4H3
InChIKeyODRMHBKTPIQQAT-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264
[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94937660
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
[1-(3-methylsulfanylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82200897
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940182
[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanamine
CID 28911796
[1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol
CID 94938695
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
CID 94940193
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198084
[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 56686716
[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769261

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine (CID 82200919) is [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine is CSc1cccc(-n2nnc(CN)c2C(C)(C)C)c1.
What is the InChIKey of [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine?
The InChIKey is ODRMHBKTPIQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-14(2,3)13-12(9-15)16-17-18(13)10-6-5-7-11(8-10)19-4/h5-8H,9,15H2,1-4H3.
What are the key properties of [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine?
[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine has a molecular weight of 276.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82200919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).