[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone

C15H19N5O2S — CID 97468605

IUPAC[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESC=CCOC[C@H]1c2nnn(CC)c2CCN1C(=O)c1cscn1
InChIInChI=1S/C15H19N5O2S/c1-3-7-22-8-13-14-12(20(4-2)18-17-14)5-6-19(13)15(21)11-9-23-10-16-11/h3,9-10,13H,1,4-8H2,2H3/t13-/m0/s1
InChIKeyKMVBYOJBHJIPFP-ZDUSSCGKSA-N
MW333.42 g/mol
LogP1.70
Rot. Bonds6

About [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone

[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97468605) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97468605
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESC=CCOC[C@H]1c2nnn(CC)c2CCN1C(=O)c1cscn1
InChIInChI=1S/C15H19N5O2S/c1-3-7-22-8-13-14-12(20(4-2)18-17-14)5-6-19(13)15(21)11-9-23-10-16-11/h3,9-10,13H,1,4-8H2,2H3/t13-/m0/s1
InChIKeyKMVBYOJBHJIPFP-ZDUSSCGKSA-N
XLogP1.70
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone (CID 97468605) is [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone is C=CCOC[C@H]1c2nnn(CC)c2CCN1C(=O)c1cscn1.
What is the InChIKey of [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is KMVBYOJBHJIPFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-3-7-22-8-13-14-12(20(4-2)18-17-14)5-6-19(13)15(21)11-9-23-10-16-11/h3,9-10,13H,1,4-8H2,2H3/t13-/m0/s1.
What are the key properties of [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 333.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97468605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).