3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C12H16ClN5OS — CID 62887081

IUPAC3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCNc1ccc(Cl)c(CSc2n[nH]c(=O)n2CC)n1
InChIInChI=1S/C12H16ClN5OS/c1-3-14-10-6-5-8(13)9(15-10)7-20-12-17-16-11(19)18(12)4-2/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,19)
InChIKeyODILDFULSVFDBX-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.36
Rot. Bonds6

About 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62887081) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62887081
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Name3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCNc1ccc(Cl)c(CSc2n[nH]c(=O)n2CC)n1
InChIInChI=1S/C12H16ClN5OS/c1-3-14-10-6-5-8(13)9(15-10)7-20-12-17-16-11(19)18(12)4-2/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,19)
InChIKeyODILDFULSVFDBX-UHFFFAOYSA-N
XLogP2.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-ethyl-3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 79774994
4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 80664663
5-chloro-N-ethyl-6-(1,3-oxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 106925526
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 166246946
4-ethyl-3-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 55129051
5-chloro-6-[(3-chlorophenyl)sulfanylmethyl]-N-ethylpyridin-2-amine
CID 63487103
5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62886006
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
1-[[3-chloro-6-(ethylamino)-2-pyridinyl]methyl]piperidine-2,6-dione
CID 55127786
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62887081) is 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCNc1ccc(Cl)c(CSc2n[nH]c(=O)n2CC)n1.
What is the InChIKey of 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ODILDFULSVFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-3-14-10-6-5-8(13)9(15-10)7-20-12-17-16-11(19)18(12)4-2/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,19).
What are the key properties of 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 313.81 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-6-(ethylamino)-2-pyridinyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62887081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).