2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C12H16N6OS — CID 2171386

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCCCCc1nc(SCC(=O)Nc2ncccn2)n[nH]1
InChIInChI=1S/C12H16N6OS/c1-2-3-5-9-15-12(18-17-9)20-8-10(19)16-11-13-6-4-7-14-11/h4,6-7H,2-3,5,8H2,1H3,(H,15,17,18)(H,13,14,16,19)
InChIKeyMUNZOSQRJHMWSO-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.67
Rot. Bonds7

About 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 2171386) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID2171386
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCCCCc1nc(SCC(=O)Nc2ncccn2)n[nH]1
InChIInChI=1S/C12H16N6OS/c1-2-3-5-9-15-12(18-17-9)20-8-10(19)16-11-13-6-4-7-14-11/h4,6-7H,2-3,5,8H2,1H3,(H,15,17,18)(H,13,14,16,19)
InChIKeyMUNZOSQRJHMWSO-UHFFFAOYSA-N
XLogP1.67
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429070
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
2-(2-pyrimidinylsulfanyl)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 660581
2-[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 649717
2-[[4-Ethyl-5-[(2-pyrimidinylthio)methyl]-4H-1,2,4-triazol-3-yl]thio]-1-(1-piperidinyl)ethanone
CID 1429079
1-(Azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1429106
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-(pyrimidin-2-ylthio)acetamide
CID 2928978
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 709550
Cambridge id 7126499
CID 1075880
2-((4-methyl-5-((pyrimidin-2-ylthio)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 2145074
N-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-N~3~-pyrimidin-2-yl-beta-alaninamide
CID 71708720
1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279766

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 2171386) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is CCCCc1nc(SCC(=O)Nc2ncccn2)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is MUNZOSQRJHMWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-2-3-5-9-15-12(18-17-9)20-8-10(19)16-11-13-6-4-7-14-11/h4,6-7H,2-3,5,8H2,1H3,(H,15,17,18)(H,13,14,16,19).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 292.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 2171386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).