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

C9H8ClN5OS — CID 80726097

IUPAC4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2nncn2C)n1
InChIInChI=1S/C9H8ClN5OS/c1-5-12-7(10)6(3-16)8(13-5)17-9-14-11-4-15(9)2/h3-4H,1-2H3
InChIKeyKXBKOASXZQQSAL-UHFFFAOYSA-N
MW269.72 g/mol
LogP1.53
Rot. Bonds3

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

4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 80726097) has the molecular formula C9H8ClN5OS and a molecular weight of 269.72 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID80726097
Molecular FormulaC9H8ClN5OS
Molecular Weight269.72 g/mol
Exact Mass269.01
IUPAC Name4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2nncn2C)n1
InChIInChI=1S/C9H8ClN5OS/c1-5-12-7(10)6(3-16)8(13-5)17-9-14-11-4-15(9)2/h3-4H,1-2H3
InChIKeyKXBKOASXZQQSAL-UHFFFAOYSA-N
XLogP1.53
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.72
LogP ≤ 51.53
H-Bond Donors ≤ 50
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-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 80726097) is 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2nncn2C)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is KXBKOASXZQQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5OS/c1-5-12-7(10)6(3-16)8(13-5)17-9-14-11-4-15(9)2/h3-4H,1-2H3.
What are the key properties of 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 269.72 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).