1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid

C17H17N5O2S — CID 97036232

IUPAC1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
SMILESCC(C)c1ccc(-n2nnc(C(=O)O)c2CSc2ncccn2)cc1
InChIInChI=1S/C17H17N5O2S/c1-11(2)12-4-6-13(7-5-12)22-14(15(16(23)24)20-21-22)10-25-17-18-8-3-9-19-17/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyDASCWXVYZPLQRR-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid

1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid (PubChem CID 97036232) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
PubChem CID97036232
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
SMILESCC(C)c1ccc(-n2nnc(C(=O)O)c2CSc2ncccn2)cc1
InChIInChI=1S/C17H17N5O2S/c1-11(2)12-4-6-13(7-5-12)22-14(15(16(23)24)20-21-22)10-25-17-18-8-3-9-19-17/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyDASCWXVYZPLQRR-UHFFFAOYSA-N
XLogP3.17
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid (CID 97036232) is 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid is CC(C)c1ccc(-n2nnc(C(=O)O)c2CSc2ncccn2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
The InChIKey is DASCWXVYZPLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-11(2)12-4-6-13(7-5-12)22-14(15(16(23)24)20-21-22)10-25-17-18-8-3-9-19-17/h3-9,11H,10H2,1-2H3,(H,23,24).
What are the key properties of 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 97036232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).