2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine

C14H13N5OS — CID 645774

IUPAC2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine
SMILESCOc1cccc(-n2c(SC)nnc2-c2cnccn2)c1
InChIInChI=1S/C14H13N5OS/c1-20-11-5-3-4-10(8-11)19-13(17-18-14(19)21-2)12-9-15-6-7-16-12/h3-9H,1-2H3
InChIKeyZJJJDGPBCDYQJP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.45
Rot. Bonds4

About 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine

2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 645774) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID645774
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine
SMILESCOc1cccc(-n2c(SC)nnc2-c2cnccn2)c1
InChIInChI=1S/C14H13N5OS/c1-20-11-5-3-4-10(8-11)19-13(17-18-14(19)21-2)12-9-15-6-7-16-12/h3-9H,1-2H3
InChIKeyZJJJDGPBCDYQJP-UHFFFAOYSA-N
XLogP2.45
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine (CID 645774) is 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine is COc1cccc(-n2c(SC)nnc2-c2cnccn2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is ZJJJDGPBCDYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-20-11-5-3-4-10(8-11)19-13(17-18-14(19)21-2)12-9-15-6-7-16-12/h3-9H,1-2H3.
What are the key properties of 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine?
2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 299.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 645774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).