3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C10H13N5OS — CID 80892539

IUPAC3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1cccc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C10H13N5OS/c1-3-11-7-5-4-6-8(12-7)17-10-14-13-9(16)15(10)2/h4-6H,3H2,1-2H3,(H,11,12)(H,13,16)
InChIKeyUIFNMZSUGKCMFU-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.09
Rot. Bonds4

About 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80892539) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80892539
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1cccc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C10H13N5OS/c1-3-11-7-5-4-6-8(12-7)17-10-14-13-9(16)15(10)2/h4-6H,3H2,1-2H3,(H,11,12)(H,13,16)
InChIKeyUIFNMZSUGKCMFU-UHFFFAOYSA-N
XLogP1.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 80892539) is 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CCNc1cccc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UIFNMZSUGKCMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-3-11-7-5-4-6-8(12-7)17-10-14-13-9(16)15(10)2/h4-6H,3H2,1-2H3,(H,11,12)(H,13,16).
What are the key properties of 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 251.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).