7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C15H18N6 — CID 77097041

IUPAC7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(c1ccc(-c2cc3nncn3c(N)n2)cc1)N(C)C
InChIInChI=1S/C15H18N6/c1-10(20(2)3)11-4-6-12(7-5-11)13-8-14-19-17-9-21(14)15(16)18-13/h4-10H,1-3H3,(H2,16,18)
InChIKeyXMQLVQXQJLTDRH-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.00
Rot. Bonds3

About 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 77097041) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID77097041
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(c1ccc(-c2cc3nncn3c(N)n2)cc1)N(C)C
InChIInChI=1S/C15H18N6/c1-10(20(2)3)11-4-6-12(7-5-11)13-8-14-19-17-9-21(14)15(16)18-13/h4-10H,1-3H3,(H2,16,18)
InChIKeyXMQLVQXQJLTDRH-UHFFFAOYSA-N
XLogP2.00
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 77097041) is 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC(c1ccc(-c2cc3nncn3c(N)n2)cc1)N(C)C.
What is the InChIKey of 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is XMQLVQXQJLTDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-10(20(2)3)11-4-6-12(7-5-11)13-8-14-19-17-9-21(14)15(16)18-13/h4-10H,1-3H3,(H2,16,18).
What are the key properties of 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 282.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-(dimethylamino)ethyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 77097041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).