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

C11H15ClN6O2S — CID 62883953

IUPAC3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2CCC)n1
InChIInChI=1S/C11H15ClN6O2S/c1-3-5-18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6-4-2/h3-6H2,1-2H3,(H,16,19)
InChIKeyDUAGGHBBZOZOEL-UHFFFAOYSA-N
MW330.80 g/mol
LogP1.76
Rot. Bonds7

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

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62883953) has the molecular formula C11H15ClN6O2S and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62883953
Molecular FormulaC11H15ClN6O2S
Molecular Weight330.80 g/mol
Exact Mass330.07
IUPAC Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2CCC)n1
InChIInChI=1S/C11H15ClN6O2S/c1-3-5-18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6-4-2/h3-6H2,1-2H3,(H,16,19)
InChIKeyDUAGGHBBZOZOEL-UHFFFAOYSA-N
XLogP1.76
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 51.76
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62883953) is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-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-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2CCC)n1.
What is the InChIKey of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is DUAGGHBBZOZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN6O2S/c1-3-5-18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6-4-2/h3-6H2,1-2H3,(H,16,19).
What are the key properties of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 330.80 g/mol, XLogP of 1.76, 7 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).