N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H18N6OS — CID 2482319

IUPACN-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1
InChIInChI=1S/C13H18N6OS/c1-13(2,3)16-10(20)8-21-12-18-17-11(19(12)4)9-7-14-5-6-15-9/h5-7H,8H2,1-4H3,(H,16,20)
InChIKeyOVEPCQTUEQFAJH-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.28
Rot. Bonds4

About N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2482319) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2482319
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC NameN-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1
InChIInChI=1S/C13H18N6OS/c1-13(2,3)16-10(20)8-21-12-18-17-11(19(12)4)9-7-14-5-6-15-9/h5-7H,8H2,1-4H3,(H,16,20)
InChIKeyOVEPCQTUEQFAJH-UHFFFAOYSA-N
XLogP1.28
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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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
2-(4-Methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 656073
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
1-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}-3,3-dimethyl-2-butanone
CID 937978

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2482319) is N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1.
What is the InChIKey of N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OVEPCQTUEQFAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-13(2,3)16-10(20)8-21-12-18-17-11(19(12)4)9-7-14-5-6-15-9/h5-7H,8H2,1-4H3,(H,16,20).
What are the key properties of N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 306.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2482319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).