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

C8H6ClN5O2S — CID 66368820

IUPAC4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCn1c(Sc2ncnc(Cl)c2C=O)n[nH]c1=O
InChIInChI=1S/C8H6ClN5O2S/c1-14-7(16)12-13-8(14)17-6-4(2-15)5(9)10-3-11-6/h2-3H,1H3,(H,12,16)
InChIKeyCAEYFKSJUPAPAX-UHFFFAOYSA-N
MW271.69 g/mol
LogP0.52
Rot. Bonds3

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

4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 66368820) has the molecular formula C8H6ClN5O2S and a molecular weight of 271.69 g/mol. Its IUPAC name is 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID66368820
Molecular FormulaC8H6ClN5O2S
Molecular Weight271.69 g/mol
Exact Mass270.99
IUPAC Name4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCn1c(Sc2ncnc(Cl)c2C=O)n[nH]c1=O
InChIInChI=1S/C8H6ClN5O2S/c1-14-7(16)12-13-8(14)17-6-4(2-15)5(9)10-3-11-6/h2-3H,1H3,(H,12,16)
InChIKeyCAEYFKSJUPAPAX-UHFFFAOYSA-N
XLogP0.52
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 50.52
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-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 66368820) is 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is Cn1c(Sc2ncnc(Cl)c2C=O)n[nH]c1=O.
What is the InChIKey of 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is CAEYFKSJUPAPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O2S/c1-14-7(16)12-13-8(14)17-6-4(2-15)5(9)10-3-11-6/h2-3H,1H3,(H,12,16).
What are the key properties of 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 271.69 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).