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

C12H18ClN7 — CID 79470430

IUPAC4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(C)CN(CC)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C12H18ClN7/c1-4-9(3)6-19(5-2)11-16-10(13)17-12(18-11)20-8-14-7-15-20/h7-9H,4-6H2,1-3H3
InChIKeyCAETUQFDGNNCEQ-UHFFFAOYSA-N
MW295.78 g/mol
LogP1.98
Rot. Bonds6

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

4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 79470430) has the molecular formula C12H18ClN7 and a molecular weight of 295.78 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID79470430
Molecular FormulaC12H18ClN7
Molecular Weight295.78 g/mol
Exact Mass295.13
IUPAC Name4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(C)CN(CC)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C12H18ClN7/c1-4-9(3)6-19(5-2)11-16-10(13)17-12(18-11)20-8-14-7-15-20/h7-9H,4-6H2,1-3H3
InChIKeyCAETUQFDGNNCEQ-UHFFFAOYSA-N
XLogP1.98
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.78
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
4-chloro-N-ethyl-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868704
4-chloro-N-methyl-N-(3-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864601
6-chloro-2-N-ethyl-2-N-(2-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 80849489
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile
CID 62863601
N-butyl-4-chloro-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62870174
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile
CID 80806479
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 62863952
4-chloro-N-methyl-N-(1-thiophen-2-ylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864288
4-chloro-N-methyl-N-(pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864391
4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864252
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 62863509

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 79470430) is 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCC(C)CN(CC)c1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is CAETUQFDGNNCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN7/c1-4-9(3)6-19(5-2)11-16-10(13)17-12(18-11)20-8-14-7-15-20/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 295.78 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 79470430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).