2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C9H10ClN7 — CID 55124294

IUPAC2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESClc1nc(N2CCCC2)nc(-n2cncn2)n1
InChIInChI=1S/C9H10ClN7/c10-7-13-8(16-3-1-2-4-16)15-9(14-7)17-6-11-5-12-17/h5-6H,1-4H2
InChIKeyVMCUGUUZPWATGI-UHFFFAOYSA-N
MW251.68 g/mol
LogP0.71
Rot. Bonds2

About 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 55124294) has the molecular formula C9H10ClN7 and a molecular weight of 251.68 g/mol. Its IUPAC name is 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID55124294
Molecular FormulaC9H10ClN7
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESClc1nc(N2CCCC2)nc(-n2cncn2)n1
InChIInChI=1S/C9H10ClN7/c10-7-13-8(16-3-1-2-4-16)15-9(14-7)17-6-11-5-12-17/h5-6H,1-4H2
InChIKeyVMCUGUUZPWATGI-UHFFFAOYSA-N
XLogP0.71
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 55124294) is 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is Clc1nc(N2CCCC2)nc(-n2cncn2)n1.
What is the InChIKey of 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is VMCUGUUZPWATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN7/c10-7-13-8(16-3-1-2-4-16)15-9(14-7)17-6-11-5-12-17/h5-6H,1-4H2.
What are the key properties of 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 251.68 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 55124294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).