N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide

C16H23N5OS — CID 1457996

IUPACN-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1cc(C)n2c(SCC(=O)N(C)C3CCCCC3)nnc2n1
InChIInChI=1S/C16H23N5OS/c1-11-9-12(2)21-15(17-11)18-19-16(21)23-10-14(22)20(3)13-7-5-4-6-8-13/h9,13H,4-8,10H2,1-3H3
InChIKeyYYSZBXMEHHIBHK-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.62
Rot. Bonds4

About N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide

N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 1457996) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
PubChem CID1457996
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC NameN-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1cc(C)n2c(SCC(=O)N(C)C3CCCCC3)nnc2n1
InChIInChI=1S/C16H23N5OS/c1-11-9-12(2)21-15(17-11)18-19-16(21)23-10-14(22)20(3)13-7-5-4-6-8-13/h9,13H,4-8,10H2,1-3H3
InChIKeyYYSZBXMEHHIBHK-UHFFFAOYSA-N
XLogP2.62
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide, N-cyclohexyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 719034
N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1457998
1-(3,5-Dimethylpiperidin-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3678360
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4519994
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-(5-Amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-cyclohexyl-acetamide
CID 24792337
3-Butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 650122
2-[(5-Amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 647204
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2339896
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2587038
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 2998489
2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3146090

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide (CID 1457996) is N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide is Cc1cc(C)n2c(SCC(=O)N(C)C3CCCCC3)nnc2n1.
What is the InChIKey of N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is YYSZBXMEHHIBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-11-9-12(2)21-15(17-11)18-19-16(21)23-10-14(22)20(3)13-7-5-4-6-8-13/h9,13H,4-8,10H2,1-3H3.
What are the key properties of N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 333.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 1457996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).