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

C10H11ClN6O2S — CID 62882890

IUPAC3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C10H11ClN6O2S/c1-2-19-7-12-6(11)13-8(14-7)20-10-16-15-9(18)17(10)5-3-4-5/h5H,2-4H2,1H3,(H,15,18)
InChIKeyPNIDRTUMDDNQTQ-UHFFFAOYSA-N
MW314.76 g/mol
LogP1.29
Rot. Bonds5

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

3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882890) has the molecular formula C10H11ClN6O2S and a molecular weight of 314.76 g/mol. Its IUPAC name is 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882890
Molecular FormulaC10H11ClN6O2S
Molecular Weight314.76 g/mol
Exact Mass314.04
IUPAC Name3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C10H11ClN6O2S/c1-2-19-7-12-6(11)13-8(14-7)20-10-16-15-9(18)17(10)5-3-4-5/h5H,2-4H2,1H3,(H,15,18)
InChIKeyPNIDRTUMDDNQTQ-UHFFFAOYSA-N
XLogP1.29
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 51.29
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-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882890) is 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is PNIDRTUMDDNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O2S/c1-2-19-7-12-6(11)13-8(14-7)20-10-16-15-9(18)17(10)5-3-4-5/h5H,2-4H2,1H3,(H,15,18).
What are the key properties of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 314.76 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).