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

C10H8ClN5O2S — CID 66369025

IUPAC4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H8ClN5O2S/c11-7-6(3-17)8(13-4-12-7)19-10-15-14-9(18)16(10)5-1-2-5/h3-5H,1-2H2,(H,14,18)
InChIKeyYLCVHAXGJUIKGV-UHFFFAOYSA-N
MW297.73 g/mol
LogP1.31
Rot. Bonds4

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

4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 66369025) has the molecular formula C10H8ClN5O2S and a molecular weight of 297.73 g/mol. Its IUPAC name is 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID66369025
Molecular FormulaC10H8ClN5O2S
Molecular Weight297.73 g/mol
Exact Mass297.01
IUPAC Name4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H8ClN5O2S/c11-7-6(3-17)8(13-4-12-7)19-10-15-14-9(18)16(10)5-1-2-5/h3-5H,1-2H2,(H,14,18)
InChIKeyYLCVHAXGJUIKGV-UHFFFAOYSA-N
XLogP1.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 66369025) is 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is YLCVHAXGJUIKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O2S/c11-7-6(3-17)8(13-4-12-7)19-10-15-14-9(18)16(10)5-1-2-5/h3-5H,1-2H2,(H,14,18).
What are the key properties of 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 297.73 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66369025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).