4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H15ClN4OS — CID 2119780

IUPAC4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H15ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-4-2-13(17)3-5-14/h2-9H,10-11H2,1H3
InChIKeyKAIXTEVKDXOHFF-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.70
Rot. Bonds6

About 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2119780) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2119780
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H15ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-4-2-13(17)3-5-14/h2-9H,10-11H2,1H3
InChIKeyKAIXTEVKDXOHFF-UHFFFAOYSA-N
XLogP3.70
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
3-[(3-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 936130
N-(2-chloropyridin-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4801452
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-[(4-Chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665584
6-(4-methoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 936270
2-((4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1155035
N-(5-Chloro-2-methoxy-phenyl)-2-[5-pyridin-4-yl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653200
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 1166017
4-[5-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 2089118
4-(5-{[2-(2-chlorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)pyridine
CID 2105283

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 2119780) is 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KAIXTEVKDXOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-4-2-13(17)3-5-14/h2-9H,10-11H2,1H3.
What are the key properties of 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 346.84 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2119780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).