[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine

C16H18N4S — CID 82203284

IUPAC[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
SMILESCc1ccc(Cn2nnc(CN)c2Cc2cccs2)cc1
InChIInChI=1S/C16H18N4S/c1-12-4-6-13(7-5-12)11-20-16(15(10-17)18-19-20)9-14-3-2-8-21-14/h2-8H,9-11,17H2,1H3
InChIKeyISXMENCFUMGVLO-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.75
Rot. Bonds5

About [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine

[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine (PubChem CID 82203284) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
PubChem CID82203284
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
SMILESCc1ccc(Cn2nnc(CN)c2Cc2cccs2)cc1
InChIInChI=1S/C16H18N4S/c1-12-4-6-13(7-5-12)11-20-16(15(10-17)18-19-20)9-14-3-2-8-21-14/h2-8H,9-11,17H2,1H3
InChIKeyISXMENCFUMGVLO-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
CID 94943274
[5-butyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203267
(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152
[5-cyclopropyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203271
[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279
[5-(2-chlorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 94943191
(1-benzyl-5-propyltriazol-4-yl)methanamine
CID 82203130
[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203283
[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine
CID 94943770
[5-(2-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203281
4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline
CID 84759684
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943407

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine (CID 82203284) is [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine is Cc1ccc(Cn2nnc(CN)c2Cc2cccs2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine?
The InChIKey is ISXMENCFUMGVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-4-6-13(7-5-12)11-20-16(15(10-17)18-19-20)9-14-3-2-8-21-14/h2-8H,9-11,17H2,1H3.
What are the key properties of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine?
[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine has a molecular weight of 298.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82203284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).