2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

C11H13N5O2S — CID 107041016

IUPAC2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cn(C)nn2)n1
InChIInChI=1S/C11H13N5O2S/c1-6-9(11(17)18)10(13-7(2)12-6)19-5-8-4-16(3)15-14-8/h4H,5H2,1-3H3,(H,17,18)
InChIKeySZDZXKIAWVKIEE-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.21
Rot. Bonds4

About 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 107041016) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID107041016
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cn(C)nn2)n1
InChIInChI=1S/C11H13N5O2S/c1-6-9(11(17)18)10(13-7(2)12-6)19-5-8-4-16(3)15-14-8/h4H,5H2,1-3H3,(H,17,18)
InChIKeySZDZXKIAWVKIEE-UHFFFAOYSA-N
XLogP1.21
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (CID 107041016) is 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2cn(C)nn2)n1.
What is the InChIKey of 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is SZDZXKIAWVKIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-6-9(11(17)18)10(13-7(2)12-6)19-5-8-4-16(3)15-14-8/h4H,5H2,1-3H3,(H,17,18).
What are the key properties of 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 279.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 107041016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).