5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H20N4OS — CID 110382507

IUPAC5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC=CCN(CC=C)C(c1ccccc1)c1sc2nc(C)nn2c1O
InChIInChI=1S/C18H20N4OS/c1-4-11-21(12-5-2)15(14-9-7-6-8-10-14)16-17(23)22-18(24-16)19-13(3)20-22/h4-10,15,23H,1-2,11-12H2,3H3
InChIKeyXHMFGULDHDWPFT-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.57
Rot. Bonds7

About 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110382507) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID110382507
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC=CCN(CC=C)C(c1ccccc1)c1sc2nc(C)nn2c1O
InChIInChI=1S/C18H20N4OS/c1-4-11-21(12-5-2)15(14-9-7-6-8-10-14)16-17(23)22-18(24-16)19-13(3)20-22/h4-10,15,23H,1-2,11-12H2,3H3
InChIKeyXHMFGULDHDWPFT-UHFFFAOYSA-N
XLogP3.57
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[diethylamino-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381958
5-[[bis(prop-2-enyl)amino]-(furan-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382511
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7198922
5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807634
5-[(dipropylamino)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382475
5-[[bis(2-hydroxyethyl)amino]-(2-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381578
2-methyl-5-[(R)-morpholin-4-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099251
5-[(2-fluorophenyl)-[2-hydroxyethyl(methyl)amino]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381977
5-[diethylamino-(2,3-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381652
5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104769
5-[(S)-(4-hydroxypiperidin-1-ium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099188

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110382507) is 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C=CCN(CC=C)C(c1ccccc1)c1sc2nc(C)nn2c1O.
What is the InChIKey of 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is XHMFGULDHDWPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-4-11-21(12-5-2)15(14-9-7-6-8-10-14)16-17(23)22-18(24-16)19-13(3)20-22/h4-10,15,23H,1-2,11-12H2,3H3.
What are the key properties of 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 340.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(prop-2-enyl)amino]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110382507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).