4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H12ClN7 — CID 62869350

IUPAC4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCN(CC)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7/c1-3-16(4-2)8-13-7(10)14-9(15-8)17-6-11-5-12-17/h5-6H,3-4H2,1-2H3
InChIKeyZQUZETNJDRMZLJ-UHFFFAOYSA-N
MW253.70 g/mol
LogP0.95
Rot. Bonds4

About 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 62869350) has the molecular formula C9H12ClN7 and a molecular weight of 253.70 g/mol. Its IUPAC name is 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID62869350
Molecular FormulaC9H12ClN7
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCN(CC)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7/c1-3-16(4-2)8-13-7(10)14-9(15-8)17-6-11-5-12-17/h5-6H,3-4H2,1-2H3
InChIKeyZQUZETNJDRMZLJ-UHFFFAOYSA-N
XLogP0.95
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 62869350) is 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCN(CC)c1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is ZQUZETNJDRMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7/c1-3-16(4-2)8-13-7(10)14-9(15-8)17-6-11-5-12-17/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 253.70 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62869350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).