1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine

C12H19ClN6 — CID 106227837

IUPAC1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2c(Cl)c(C)nn2CC)nn1
InChIInChI=1S/C12H19ClN6/c1-4-9(14)10-6-18(17-15-10)7-11-12(13)8(3)16-19(11)5-2/h6,9H,4-5,7,14H2,1-3H3
InChIKeyFTEVJTYHRVCWJV-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.91
Rot. Bonds5

About 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine

1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106227837) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106227837
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2c(Cl)c(C)nn2CC)nn1
InChIInChI=1S/C12H19ClN6/c1-4-9(14)10-6-18(17-15-10)7-11-12(13)8(3)16-19(11)5-2/h6,9H,4-5,7,14H2,1-3H3
InChIKeyFTEVJTYHRVCWJV-UHFFFAOYSA-N
XLogP1.91
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine (CID 106227837) is 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine is CCC(N)c1cn(Cc2c(Cl)c(C)nn2CC)nn1.
What is the InChIKey of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is FTEVJTYHRVCWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6/c1-4-9(14)10-6-18(17-15-10)7-11-12(13)8(3)16-19(11)5-2/h6,9H,4-5,7,14H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 282.78 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).