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

C16H16ClN5OS — CID 99707921

IUPAC2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
SMILESCCn1c(SCc2cc(Cl)ccc2OC)nnc1-c1cnccn1
InChIInChI=1S/C16H16ClN5OS/c1-3-22-15(13-9-18-6-7-19-13)20-21-16(22)24-10-11-8-12(17)4-5-14(11)23-2/h4-9H,3,10H2,1-2H3
InChIKeyMSMMYYURDDWWSB-UHFFFAOYSA-N
MW361.86 g/mol
LogP3.71
Rot. Bonds6

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

2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 99707921) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID99707921
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
SMILESCCn1c(SCc2cc(Cl)ccc2OC)nnc1-c1cnccn1
InChIInChI=1S/C16H16ClN5OS/c1-3-22-15(13-9-18-6-7-19-13)20-21-16(22)24-10-11-8-12(17)4-5-14(11)23-2/h4-9H,3,10H2,1-2H3
InChIKeyMSMMYYURDDWWSB-UHFFFAOYSA-N
XLogP3.71
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine with MolForge

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
1-[3-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7724073
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770678
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 112770677
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301882
1-[3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7624078
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708340
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine (CID 99707921) is 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine is CCn1c(SCc2cc(Cl)ccc2OC)nnc1-c1cnccn1.
What is the InChIKey of 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is MSMMYYURDDWWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-3-22-15(13-9-18-6-7-19-13)20-21-16(22)24-10-11-8-12(17)4-5-14(11)23-2/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine?
2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 361.86 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 99707921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).