2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine

C10H12ClN5S — CID 62865603

IUPAC2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine
SMILESCCC(C)Sc1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C10H12ClN5S/c1-3-7(2)17-10-14-8(11)13-9(15-10)16-6-4-5-12-16/h4-7H,3H2,1-2H3
InChIKeyKWQRPCUQEUYDPS-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.60
Rot. Bonds4

About 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine

2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine (PubChem CID 62865603) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine
PubChem CID62865603
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine
SMILESCCC(C)Sc1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C10H12ClN5S/c1-3-7(2)17-10-14-8(11)13-9(15-10)16-6-4-5-12-16/h4-7H,3H2,1-2H3
InChIKeyKWQRPCUQEUYDPS-UHFFFAOYSA-N
XLogP2.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine (CID 62865603) is 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine is CCC(C)Sc1nc(Cl)nc(-n2cccn2)n1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
The InChIKey is KWQRPCUQEUYDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c1-3-7(2)17-10-14-8(11)13-9(15-10)16-6-4-5-12-16/h4-7H,3H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine has a molecular weight of 269.76 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 62865603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).