3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine

C12H12ClN3O — CID 82480729

IUPAC3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine
SMILESCCCOc1ccc(-c2cnnc(Cl)n2)cc1
InChIInChI=1S/C12H12ClN3O/c1-2-7-17-10-5-3-9(4-6-10)11-8-14-16-12(13)15-11/h3-6,8H,2,7H2,1H3
InChIKeyNFFNITARPZOMLK-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.98
Rot. Bonds4

About 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine

3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine (PubChem CID 82480729) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine
PubChem CID82480729
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine
SMILESCCCOc1ccc(-c2cnnc(Cl)n2)cc1
InChIInChI=1S/C12H12ClN3O/c1-2-7-17-10-5-3-9(4-6-10)11-8-14-16-12(13)15-11/h3-6,8H,2,7H2,1H3
InChIKeyNFFNITARPZOMLK-UHFFFAOYSA-N
XLogP2.98
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis(4-ethoxyphenyl)-1,2,4-triazine
CID 154146425
5-chloro-3-(4-propoxyphenyl)-1,2-oxazole
CID 80646468
2-chloro-5-fluoro-4-(4-propoxyphenyl)pyrimidine
CID 79078918
4,6-dichloro-2-(4-propoxyphenyl)pyrimidine
CID 63612097
4,6-dichloro-5-methyl-2-(4-propoxyphenyl)pyrimidine
CID 63612833
2,3-difluoro-5-(4-octoxyphenyl)pyrazine
CID 139612881
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
2,5-dichloro-4-(4-propoxyphenoxy)pyrimidine
CID 79632151
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
2-chloro-5-[(4-propoxyphenoxy)methyl]-1,3-thiazole
CID 79764860
5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
CID 70901925

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine?
The IUPAC name of 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine (CID 82480729) is 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine.
What is the SMILES notation for 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine?
The canonical SMILES for 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine is CCCOc1ccc(-c2cnnc(Cl)n2)cc1.
What is the InChIKey of 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine?
The InChIKey is NFFNITARPZOMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-7-17-10-5-3-9(4-6-10)11-8-14-16-12(13)15-11/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine?
3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine has a molecular weight of 249.70 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine is sourced from PubChem (CID 82480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).