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

C10H10ClN5O2S — CID 66369219

IUPAC4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCC(C)n1c(Sc2ncnc(Cl)c2C=O)n[nH]c1=O
InChIInChI=1S/C10H10ClN5O2S/c1-5(2)16-9(18)14-15-10(16)19-8-6(3-17)7(11)12-4-13-8/h3-5H,1-2H3,(H,14,18)
InChIKeyGOWPFADIOJODLQ-UHFFFAOYSA-N
MW299.74 g/mol
LogP1.56
Rot. Bonds4

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

4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 66369219) has the molecular formula C10H10ClN5O2S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID66369219
Molecular FormulaC10H10ClN5O2S
Molecular Weight299.74 g/mol
Exact Mass299.02
IUPAC Name4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCC(C)n1c(Sc2ncnc(Cl)c2C=O)n[nH]c1=O
InChIInChI=1S/C10H10ClN5O2S/c1-5(2)16-9(18)14-15-10(16)19-8-6(3-17)7(11)12-4-13-8/h3-5H,1-2H3,(H,14,18)
InChIKeyGOWPFADIOJODLQ-UHFFFAOYSA-N
XLogP1.56
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 51.56
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-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 66369219) is 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is CC(C)n1c(Sc2ncnc(Cl)c2C=O)n[nH]c1=O.
What is the InChIKey of 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is GOWPFADIOJODLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2S/c1-5(2)16-9(18)14-15-10(16)19-8-6(3-17)7(11)12-4-13-8/h3-5H,1-2H3,(H,14,18).
What are the key properties of 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 299.74 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66369219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).