1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid

C14H9Cl2N5O2S — CID 97036222

IUPAC1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1CSc1ncccn1
InChIInChI=1S/C14H9Cl2N5O2S/c15-9-3-2-8(6-10(9)16)21-11(12(13(22)23)19-20-21)7-24-14-17-4-1-5-18-14/h1-6H,7H2,(H,22,23)
InChIKeyVXXQFNLUHIAVIX-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.35
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid

1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid (PubChem CID 97036222) has the molecular formula C14H9Cl2N5O2S and a molecular weight of 382.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
PubChem CID97036222
Molecular FormulaC14H9Cl2N5O2S
Molecular Weight382.23 g/mol
Exact Mass380.99
IUPAC Name1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1CSc1ncccn1
InChIInChI=1S/C14H9Cl2N5O2S/c15-9-3-2-8(6-10(9)16)21-11(12(13(22)23)19-20-21)7-24-14-17-4-1-5-18-14/h1-6H,7H2,(H,22,23)
InChIKeyVXXQFNLUHIAVIX-UHFFFAOYSA-N
XLogP3.35
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid (CID 97036222) is 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1CSc1ncccn1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
The InChIKey is VXXQFNLUHIAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N5O2S/c15-9-3-2-8(6-10(9)16)21-11(12(13(22)23)19-20-21)7-24-14-17-4-1-5-18-14/h1-6H,7H2,(H,22,23).
What are the key properties of 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid?
1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid has a molecular weight of 382.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 97036222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).