3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine

C7H9Cl2N3OS — CID 81036593

IUPAC3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine
SMILESCOCCCSc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H9Cl2N3OS/c1-13-3-2-4-14-6-5(8)11-12-7(9)10-6/h2-4H2,1H3
InChIKeyITRWWACOYWDHJC-UHFFFAOYSA-N
MW254.14 g/mol
LogP2.31
Rot. Bonds5

About 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine

3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine (PubChem CID 81036593) has the molecular formula C7H9Cl2N3OS and a molecular weight of 254.14 g/mol. Its IUPAC name is 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine
PubChem CID81036593
Molecular FormulaC7H9Cl2N3OS
Molecular Weight254.14 g/mol
Exact Mass252.98
IUPAC Name3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine
SMILESCOCCCSc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H9Cl2N3OS/c1-13-3-2-4-14-6-5(8)11-12-7(9)10-6/h2-4H2,1H3
InChIKeyITRWWACOYWDHJC-UHFFFAOYSA-N
XLogP2.31
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3-methoxypropylsulfanyl)-1,3,5-triazin-2-amine
CID 80889976
3-chloro-6-(2-methoxyethylsulfanyl)-4,5-dimethylpyridazine
CID 63272578
4-chloro-6-(3-methoxypropylsulfanyl)-2-methylpyrimidine
CID 63856300
5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine
CID 63867246
2-ethyl-6-(3-methoxypropylsulfanyl)-N,5-dimethylpyrimidin-4-amine
CID 80994572
[3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazin-4-yl]methanamine
CID 63857401
2-chloro-4-(2-methoxyethylsulfanyl)quinazoline
CID 62476840
2-chloro-4-methoxy-6-(2-methoxyethylsulfanyl)-1,3,5-triazine
CID 62858857
2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 52634411
3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile
CID 80515644
3-(3-methoxypropylsulfanyl)pyrazine-2-carbonitrile
CID 63857563
3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline
CID 106891356

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine (CID 81036593) is 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine is COCCCSc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine?
The InChIKey is ITRWWACOYWDHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3OS/c1-13-3-2-4-14-6-5(8)11-12-7(9)10-6/h2-4H2,1H3.
What are the key properties of 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine?
3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine has a molecular weight of 254.14 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(3-methoxypropylsulfanyl)-1,2,4-triazine is sourced from PubChem (CID 81036593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).