1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C14H17N5O2S — CID 126610136

IUPAC1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1
InChIInChI=1S/C14H17N5O2S/c1-10(20)9-22-14-16-13(17-18-14)11-2-3-12(15-8-11)19-4-6-21-7-5-19/h2-3,8H,4-7,9H2,1H3,(H,16,17,18)
InChIKeyADIJIXALFZXKCP-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.38
Rot. Bonds5

About 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610136) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610136
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1
InChIInChI=1S/C14H17N5O2S/c1-10(20)9-22-14-16-13(17-18-14)11-2-3-12(15-8-11)19-4-6-21-7-5-19/h2-3,8H,4-7,9H2,1H3,(H,16,17,18)
InChIKeyADIJIXALFZXKCP-UHFFFAOYSA-N
XLogP1.38
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479890
1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610134
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610146
ethane;1-(6-morpholin-4-yl-3-pyridinyl)ethanone
CID 145421407
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8848588
3-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8879594
4-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-pyridinyl]morpholine
CID 58507795
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 35052035

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610136) is 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1.
What is the InChIKey of 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ADIJIXALFZXKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-10(20)9-22-14-16-13(17-18-14)11-2-3-12(15-8-11)19-4-6-21-7-5-19/h2-3,8H,4-7,9H2,1H3,(H,16,17,18).
What are the key properties of 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 319.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).