3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C10H13ClN6O2S — CID 62884118

IUPAC3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2CC)n1
InChIInChI=1S/C10H13ClN6O2S/c1-3-5-19-7-12-6(11)13-8(14-7)20-10-16-15-9(18)17(10)4-2/h3-5H2,1-2H3,(H,15,18)
InChIKeyLRXNVUHSZRTGAO-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.37
Rot. Bonds6

About 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62884118) has the molecular formula C10H13ClN6O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62884118
Molecular FormulaC10H13ClN6O2S
Molecular Weight316.77 g/mol
Exact Mass316.05
IUPAC Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2CC)n1
InChIInChI=1S/C10H13ClN6O2S/c1-3-5-19-7-12-6(11)13-8(14-7)20-10-16-15-9(18)17(10)4-2/h3-5H2,1-2H3,(H,15,18)
InChIKeyLRXNVUHSZRTGAO-UHFFFAOYSA-N
XLogP1.37
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62884118) is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2CC)n1.
What is the InChIKey of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is LRXNVUHSZRTGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O2S/c1-3-5-19-7-12-6(11)13-8(14-7)20-10-16-15-9(18)17(10)4-2/h3-5H2,1-2H3,(H,15,18).
What are the key properties of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 316.77 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).