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

C11H15ClN6O2S — CID 62882538

IUPAC3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H15ClN6O2S/c1-5(2)18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6(3)4/h5-6H,1-4H3,(H,16,19)
InChIKeyCKXBXLPIQZJKJI-UHFFFAOYSA-N
MW330.80 g/mol
LogP1.93
Rot. Bonds5

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

3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882538) has the molecular formula C11H15ClN6O2S and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882538
Molecular FormulaC11H15ClN6O2S
Molecular Weight330.80 g/mol
Exact Mass330.07
IUPAC Name3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H15ClN6O2S/c1-5(2)18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6(3)4/h5-6H,1-4H3,(H,16,19)
InChIKeyCKXBXLPIQZJKJI-UHFFFAOYSA-N
XLogP1.93
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 51.93
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-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882538) is 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)Oc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is CKXBXLPIQZJKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN6O2S/c1-5(2)18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6(3)4/h5-6H,1-4H3,(H,16,19).
What are the key properties of 3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 330.80 g/mol, XLogP of 1.93, 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-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).