1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one

C14H19N5OS — CID 937978

IUPAC1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1
InChIInChI=1S/C14H19N5OS/c1-5-19-12(10-8-15-6-7-16-10)17-18-13(19)21-9-11(20)14(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeySLJODLMTDCCTGT-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.46
Rot. Bonds5

About 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one

1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 937978) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID937978
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1
InChIInChI=1S/C14H19N5OS/c1-5-19-12(10-8-15-6-7-16-10)17-18-13(19)21-9-11(20)14(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeySLJODLMTDCCTGT-UHFFFAOYSA-N
XLogP2.46
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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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
1-[3-(3-Methylsulfanyl-5-pyrazin-2-yl-[1,2,4]triazol-4-yl)-propyl]-pyrrolidin-2-one
CID 645648
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
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 1429060

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 937978) is 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one is CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1.
What is the InChIKey of 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is SLJODLMTDCCTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-5-19-12(10-8-15-6-7-16-10)17-18-13(19)21-9-11(20)14(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 305.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 937978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).