4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol

C19H14ClN5O2S2 — CID 155516132

IUPAC4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)ccc1O
InChIInChI=1S/C19H14ClN5O2S2/c1-27-14-9-11(7-8-13(14)26)17-23-19(25-24-17)29-16-10-15(20)21-18(22-16)28-12-5-3-2-4-6-12/h2-10,26H,1H3,(H,23,24,25)
InChIKeySPESOVVYTIYNGQ-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.93
Rot. Bonds6

About 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol

4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol (PubChem CID 155516132) has the molecular formula C19H14ClN5O2S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol
PubChem CID155516132
Molecular FormulaC19H14ClN5O2S2
Molecular Weight443.94 g/mol
Exact Mass443.03
IUPAC Name4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)ccc1O
InChIInChI=1S/C19H14ClN5O2S2/c1-27-14-9-11(7-8-13(14)26)17-23-19(25-24-17)29-16-10-15(20)21-18(22-16)28-12-5-3-2-4-6-12/h2-10,26H,1H3,(H,23,24,25)
InChIKeySPESOVVYTIYNGQ-UHFFFAOYSA-N
XLogP4.93
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol (CID 155516132) is 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol is COc1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)ccc1O.
What is the InChIKey of 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol?
The InChIKey is SPESOVVYTIYNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S2/c1-27-14-9-11(7-8-13(14)26)17-23-19(25-24-17)29-16-10-15(20)21-18(22-16)28-12-5-3-2-4-6-12/h2-10,26H,1H3,(H,23,24,25).
What are the key properties of 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol?
4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol has a molecular weight of 443.94 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol is sourced from PubChem (CID 155516132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).