[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine

C17H20N4S — CID 94943770

IUPAC[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine
SMILESCC(C)c1ccc(Cn2nnc(CN)c2-c2cccs2)cc1
InChIInChI=1S/C17H20N4S/c1-12(2)14-7-5-13(6-8-14)11-21-17(15(10-18)19-20-21)16-4-3-9-22-16/h3-9,12H,10-11,18H2,1-2H3
InChIKeyUURORWHFVYAKHE-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.64
Rot. Bonds5

About [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine

[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine (PubChem CID 94943770) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine
PubChem CID94943770
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine
SMILESCC(C)c1ccc(Cn2nnc(CN)c2-c2cccs2)cc1
InChIInChI=1S/C17H20N4S/c1-12(2)14-7-5-13(6-8-14)11-21-17(15(10-18)19-20-21)16-4-3-9-22-16/h3-9,12H,10-11,18H2,1-2H3
InChIKeyUURORWHFVYAKHE-UHFFFAOYSA-N
XLogP3.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
CID 82204281
[1-(3-phenylpropyl)-5-thiophen-2-yltriazol-4-yl]methanamine
CID 82208955
[5-(2-chlorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 94943191
[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
CID 82203284
[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
CID 82203156
2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
CID 94935952
[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279
[5-(2-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203281
[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203283
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631
3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8643011
[1-(2-methoxy-5-methylphenyl)-5-thiophen-2-yltriazol-4-yl]methanamine
CID 82200714

Frequently Asked Questions

What is the IUPAC name of [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine?
The IUPAC name of [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine (CID 94943770) is [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine is CC(C)c1ccc(Cn2nnc(CN)c2-c2cccs2)cc1.
What is the InChIKey of [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine?
The InChIKey is UURORWHFVYAKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-12(2)14-7-5-13(6-8-14)11-21-17(15(10-18)19-20-21)16-4-3-9-22-16/h3-9,12H,10-11,18H2,1-2H3.
What are the key properties of [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine?
[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine has a molecular weight of 312.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine is sourced from PubChem (CID 94943770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).