N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine

C13H19N5S — CID 43791521

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncsc1C(C)NC(C)c1nnc2n1CCC2
InChIInChI=1S/C13H19N5S/c1-8-12(19-7-14-8)9(2)15-10(3)13-17-16-11-5-4-6-18(11)13/h7,9-10,15H,4-6H2,1-3H3
InChIKeyLKMUIPLIZOTSHA-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.40
Rot. Bonds4

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 43791521) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID43791521
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncsc1C(C)NC(C)c1nnc2n1CCC2
InChIInChI=1S/C13H19N5S/c1-8-12(19-7-14-8)9(2)15-10(3)13-17-16-11-5-4-6-18(11)13/h7,9-10,15H,4-6H2,1-3H3
InChIKeyLKMUIPLIZOTSHA-UHFFFAOYSA-N
XLogP2.40
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine (CID 43791521) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine is Cc1ncsc1C(C)NC(C)c1nnc2n1CCC2.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is LKMUIPLIZOTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-8-12(19-7-14-8)9(2)15-10(3)13-17-16-11-5-4-6-18(11)13/h7,9-10,15H,4-6H2,1-3H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 277.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 43791521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).