4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde

C9H8ClN5O2S — CID 80726100

IUPAC4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H8ClN5O2S/c1-4-11-6(10)5(3-16)7(12-4)18-9-14-13-8(17)15(9)2/h3H,1-2H3,(H,13,17)
InChIKeyDHVLKPVNNNYJIG-UHFFFAOYSA-N
MW285.72 g/mol
LogP0.82
Rot. Bonds3

About 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 80726100) has the molecular formula C9H8ClN5O2S and a molecular weight of 285.72 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID80726100
Molecular FormulaC9H8ClN5O2S
Molecular Weight285.72 g/mol
Exact Mass285.01
IUPAC Name4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H8ClN5O2S/c1-4-11-6(10)5(3-16)7(12-4)18-9-14-13-8(17)15(9)2/h3H,1-2H3,(H,13,17)
InChIKeyDHVLKPVNNNYJIG-UHFFFAOYSA-N
XLogP0.82
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 80726100) is 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is DHVLKPVNNNYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2S/c1-4-11-6(10)5(3-16)7(12-4)18-9-14-13-8(17)15(9)2/h3H,1-2H3,(H,13,17).
What are the key properties of 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 285.72 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).