2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine

C12H16FN5S — CID 138014641

IUPAC2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine
SMILESCCn1c(SCC(C)(C)F)nnc1-c1cnccn1
InChIInChI=1S/C12H16FN5S/c1-4-18-10(9-7-14-5-6-15-9)16-17-11(18)19-8-12(2,3)13/h5-7H,4,8H2,1-3H3
InChIKeyKESSLMTXZVWTQR-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine

2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 138014641) has the molecular formula C12H16FN5S and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID138014641
Molecular FormulaC12H16FN5S
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC Name2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine
SMILESCCn1c(SCC(C)(C)F)nnc1-c1cnccn1
InChIInChI=1S/C12H16FN5S/c1-4-18-10(9-7-14-5-6-15-9)16-17-11(18)19-8-12(2,3)13/h5-7H,4,8H2,1-3H3
InChIKeyKESSLMTXZVWTQR-UHFFFAOYSA-N
XLogP2.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[4-(prop-2-en-1-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938550
Methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 645359
2-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-pyrazine
CID 655445
Methylethyl 2-(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-ylthio)acetate
CID 936297
(4-Methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 3228117
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 931770
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429056
N-methyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1435268
N,N-Dimethyl-2-(4-methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1429063
N-tert-Butyl-2-{[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2482319
1-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}-3,3-dimethyl-2-butanone
CID 937978
4-Ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
CID 12869139

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine (CID 138014641) is 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine is CCn1c(SCC(C)(C)F)nnc1-c1cnccn1.
What is the InChIKey of 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is KESSLMTXZVWTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5S/c1-4-18-10(9-7-14-5-6-15-9)16-17-11(18)19-8-12(2,3)13/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine?
2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 281.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-(2-fluoro-2-methylpropyl)sulfanyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 138014641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).